[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate

C32H33N3O6 — CID 70885377

IUPAC[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOc1ccc(-n2nc(C3(O)CCC(OC(=O)CNC(=O)OCc4ccccc4)C3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H33N3O6/c1-22-8-10-24(11-9-22)28-18-29(34-35(28)25-12-14-26(39-2)15-13-25)32(38)17-16-27(19-32)41-30(36)20-33-31(37)40-21-23-6-4-3-5-7-23/h3-15,18,27,38H,16-17,19-21H2,1-2H3,(H,33,37)
InChIKeyFXKNMJJTGWEGNZ-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.07
Rot. Bonds9

About [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate

[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 70885377) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID70885377
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOc1ccc(-n2nc(C3(O)CCC(OC(=O)CNC(=O)OCc4ccccc4)C3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H33N3O6/c1-22-8-10-24(11-9-22)28-18-29(34-35(28)25-12-14-26(39-2)15-13-25)32(38)17-16-27(19-32)41-30(36)20-33-31(37)40-21-23-6-4-3-5-7-23/h3-15,18,27,38H,16-17,19-21H2,1-2H3,(H,33,37)
InChIKeyFXKNMJJTGWEGNZ-UHFFFAOYSA-N
XLogP5.07
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate
CID 67296546
ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 46194346
[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate
CID 71196842
[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate
CID 58399412
4-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
CID 67296510
ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 58399449
4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 90392328
4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one
CID 53475786
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354
5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate
CID 102464991
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate (CID 70885377) is [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate is COc1ccc(-n2nc(C3(O)CCC(OC(=O)CNC(=O)OCc4ccccc4)C3)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is FXKNMJJTGWEGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-22-8-10-24(11-9-22)28-18-29(34-35(28)25-12-14-26(39-2)15-13-25)32(38)17-16-27(19-32)41-30(36)20-33-31(37)40-21-23-6-4-3-5-7-23/h3-15,18,27,38H,16-17,19-21H2,1-2H3,(H,33,37).
What are the key properties of [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate?
[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 555.63 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 70885377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).