(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol

C22H33N5O — CID 133117300

IUPAC(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc(-n2cc(CN3C[C@@H](O)[C@H](N4CCN(C)CC4)C3)cn2)cc1
InChIInChI=1S/C22H33N5O/c1-17(2)19-4-6-20(7-5-19)27-14-18(12-23-27)13-25-15-21(22(28)16-25)26-10-8-24(3)9-11-26/h4-7,12,14,17,21-22,28H,8-11,13,15-16H2,1-3H3/t21-,22-/m1/s1
InChIKeyUSXJODQWLHGVPB-FGZHOGPDSA-N
MW383.54 g/mol
LogP1.79
Rot. Bonds5

About (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol

(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 133117300) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID133117300
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc(-n2cc(CN3C[C@@H](O)[C@H](N4CCN(C)CC4)C3)cn2)cc1
InChIInChI=1S/C22H33N5O/c1-17(2)19-4-6-20(7-5-19)27-14-18(12-23-27)13-25-15-21(22(28)16-25)26-10-8-24(3)9-11-26/h4-7,12,14,17,21-22,28H,8-11,13,15-16H2,1-3H3/t21-,22-/m1/s1
InChIKeyUSXJODQWLHGVPB-FGZHOGPDSA-N
XLogP1.79
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azetidin-1-ylmethyl)-1-(4-propan-2-ylphenyl)pyrazole
CID 77090296
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 133127360
[(3S)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
CID 95223952
4,4-difluoro-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]piperidine
CID 77082922
(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99628803
1-methyl-4-[[1-(4-phenylphenyl)pyrazol-4-yl]methyl]piperazine
CID 126605115
1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3,4-diol
CID 106672877
(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163308872
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 50956578
3-[4-[[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl]pyrazol-1-yl]propanoic acid
CID 74248676
2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 29149826

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol (CID 133117300) is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol is CC(C)c1ccc(-n2cc(CN3C[C@@H](O)[C@H](N4CCN(C)CC4)C3)cn2)cc1.
What is the InChIKey of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is USXJODQWLHGVPB-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H33N5O/c1-17(2)19-4-6-20(7-5-19)27-14-18(12-23-27)13-25-15-21(22(28)16-25)26-10-8-24(3)9-11-26/h4-7,12,14,17,21-22,28H,8-11,13,15-16H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 383.54 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 133117300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).