tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate

C50H60F12N8O9 — CID 158585963

IUPACtert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
SMILESCc1ccc(C=O)c(-c2ccn(CC(=O)OC(C)(C)C)n2)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccn(CC(=O)OC(C)(C)C)n2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C25H30F6N4O4.C17H20N2O3.C8H10F6N2O2/c1-16-5-6-17(18(13-16)19-7-8-35(32-19)15-20(36)39-23(2,3)4)14-33-9-11-34(12-10-33)22(37)38-21(24(26,27)28)25(29,30)31;1-12-5-6-13(11-20)14(9-12)15-7-8-19(18-15)10-16(21)22-17(2,3)4;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5-8,13,21H,9-12,14-15H2,1-4H3;5-9,11H,10H2,1-4H3;5,15H,1-4H2
InChIKeyHTVDXVPRMJTJPF-UHFFFAOYSA-N
MW1145.05 g/mol
LogP9.48
Rot. Bonds11

About tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate

tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate (PubChem CID 158585963) has the molecular formula C50H60F12N8O9 and a molecular weight of 1145.05 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
PubChem CID158585963
Molecular FormulaC50H60F12N8O9
Molecular Weight1145.05 g/mol
Exact Mass1144.43
IUPAC Nametert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
SMILESCc1ccc(C=O)c(-c2ccn(CC(=O)OC(C)(C)C)n2)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccn(CC(=O)OC(C)(C)C)n2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C25H30F6N4O4.C17H20N2O3.C8H10F6N2O2/c1-16-5-6-17(18(13-16)19-7-8-35(32-19)15-20(36)39-23(2,3)4)14-33-9-11-34(12-10-33)22(37)38-21(24(26,27)28)25(29,30)31;1-12-5-6-13(11-20)14(9-12)15-7-8-19(18-15)10-16(21)22-17(2,3)4;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5-8,13,21H,9-12,14-15H2,1-4H3;5-9,11H,10H2,1-4H3;5,15H,1-4H2
InChIKeyHTVDXVPRMJTJPF-UHFFFAOYSA-N
XLogP9.48
TPSA179.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.05
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 138706610
tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperidin-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 160539998
tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 159819109
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549424
tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
CID 158172946
tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperazin-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 160713705
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]methyl]piperazine-1-carboxylate
CID 158332733
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 161240197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate (CID 158585963) is tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate is Cc1ccc(C=O)c(-c2ccn(CC(=O)OC(C)(C)C)n2)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccn(CC(=O)OC(C)(C)C)n2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1.
What is the InChIKey of tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate?
The InChIKey is HTVDXVPRMJTJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6N4O4.C17H20N2O3.C8H10F6N2O2/c1-16-5-6-17(18(13-16)19-7-8-35(32-19)15-20(36)39-23(2,3)4)14-33-9-11-34(12-10-33)22(37)38-21(24(26,27)28)25(29,30)31;1-12-5-6-13(11-20)14(9-12)15-7-8-19(18-15)10-16(21)22-17(2,3)4;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5-8,13,21H,9-12,14-15H2,1-4H3;5-9,11H,10H2,1-4H3;5,15H,1-4H2.
What are the key properties of tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate?
tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate has a molecular weight of 1145.05 g/mol, XLogP of 9.48, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate is sourced from PubChem (CID 158585963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).