1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

C136H175F6N29O15 — CID 163774089

IUPAC1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC(OCc3cc(C)cc(N4CCCC4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@H]2C)n1
InChIInChI=1S/2C23H28F3N5O2.C23H31N5O2.C23H30N4O3.2C22H29N5O3/c2*1-16-14-28(11-12-30(16)22(33)31-10-7-21(27-31)17(2)32)15-18-5-6-19(29-8-3-4-9-29)13-20(18)23(24,25)26;1-17-6-7-20(22(14-17)26-9-4-5-10-26)16-25-12-13-27(18(2)15-25)23(30)28-11-8-21(24-28)19(3)29;1-17-13-19(15-20(14-17)25-8-3-4-9-25)16-30-21-5-10-26(11-6-21)23(29)27-12-7-22(24-27)18(2)28;2*1-16-3-4-18(21(13-16)26-7-5-19(29)15-26)14-24-9-11-25(12-10-24)22(30)27-8-6-20(23-27)17(2)28/h2*5-7,10,13,16H,3-4,8-9,11-12,14-15H2,1-2H3;6-8,11,14,18H,4-5,9-10,12-13,15-16H2,1-3H3;7,12-15,21H,3-6,8-11,16H2,1-2H3;2*3-4,6,8,13,19,29H,5,7,9-12,14-15H2,1-2H3/t2*16-;18-;;2*19-/m100.10/s1
InChIKeyMIXKCHREUJUHTB-BEJFEGPNSA-N
MW2570.07 g/mol
LogP18.07
Rot. Bonds25

About 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163774089) has the molecular formula C136H175F6N29O15 and a molecular weight of 2570.07 g/mol. Its IUPAC name is 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID163774089
Molecular FormulaC136H175F6N29O15
Molecular Weight2570.07 g/mol
Exact Mass2568.37
IUPAC Name1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC(OCc3cc(C)cc(N4CCCC4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@H]2C)n1
InChIInChI=1S/2C23H28F3N5O2.C23H31N5O2.C23H30N4O3.2C22H29N5O3/c2*1-16-14-28(11-12-30(16)22(33)31-10-7-21(27-31)17(2)32)15-18-5-6-19(29-8-3-4-9-29)13-20(18)23(24,25)26;1-17-6-7-20(22(14-17)26-9-4-5-10-26)16-25-12-13-27(18(2)15-25)23(30)28-11-8-21(24-28)19(3)29;1-17-13-19(15-20(14-17)25-8-3-4-9-25)16-30-21-5-10-26(11-6-21)23(29)27-12-7-22(24-27)18(2)28;2*1-16-3-4-18(21(13-16)26-7-5-19(29)15-26)14-24-9-11-25(12-10-24)22(30)27-8-6-20(23-27)17(2)28/h2*5-7,10,13,16H,3-4,8-9,11-12,14-15H2,1-2H3;6-8,11,14,18H,4-5,9-10,12-13,15-16H2,1-3H3;7,12-15,21H,3-6,8-11,16H2,1-2H3;2*3-4,6,8,13,19,29H,5,7,9-12,14-15H2,1-2H3/t2*16-;18-;;2*19-/m100.10/s1
InChIKeyMIXKCHREUJUHTB-BEJFEGPNSA-N
XLogP18.07
TPSA416.53 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002570.07
LogP ≤ 518.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[4-[(4-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 160842378
1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158059673
1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 159284869
1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 161243664
1-[(3aR,6aS)-5-(3-phenylanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[2-[(5-chloro-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-3-morpholin-4-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163957865
1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161319935
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
1-[1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrrolidin-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(trifluoromethyl)-3-pyridinyl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2,3-dimethylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3,4-dimethylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163505448
1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163830951
1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161319932
1-[1-[(2R)-2-methyl-4-[(2-methyl-4-pyridin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161223564
1-[1-[(2S)-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163770593

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163774089) is 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC(OCc3cc(C)cc(N4CCCC4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@H]2C)n1.
What is the InChIKey of 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is MIXKCHREUJUHTB-BEJFEGPNSA-N. The full InChI is InChI=1S/2C23H28F3N5O2.C23H31N5O2.C23H30N4O3.2C22H29N5O3/c2*1-16-14-28(11-12-30(16)22(33)31-10-7-21(27-31)17(2)32)15-18-5-6-19(29-8-3-4-9-29)13-20(18)23(24,25)26;1-17-6-7-20(22(14-17)26-9-4-5-10-26)16-25-12-13-27(18(2)15-25)23(30)28-11-8-21(24-28)19(3)29;1-17-13-19(15-20(14-17)25-8-3-4-9-25)16-30-21-5-10-26(11-6-21)23(29)27-12-7-22(24-27)18(2)28;2*1-16-3-4-18(21(13-16)26-7-5-19(29)15-26)14-24-9-11-25(12-10-24)22(30)27-8-6-20(23-27)17(2)28/h2*5-7,10,13,16H,3-4,8-9,11-12,14-15H2,1-2H3;6-8,11,14,18H,4-5,9-10,12-13,15-16H2,1-3H3;7,12-15,21H,3-6,8-11,16H2,1-2H3;2*3-4,6,8,13,19,29H,5,7,9-12,14-15H2,1-2H3/t2*16-;18-;;2*19-/m100.10/s1.
What are the key properties of 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2570.07 g/mol, XLogP of 18.07, 25 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163774089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).