2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid

C29H31N5O4 — CID 172742077

IUPAC2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
SMILESCC(OC(=O)Nc1nn(-c2ccc(N3CCCCC3C3(CC(=O)O)CC3)cc2)cc1C#N)c1ccccc1
InChIInChI=1S/C29H31N5O4/c1-20(21-7-3-2-4-8-21)38-28(37)31-27-22(18-30)19-34(32-27)24-12-10-23(11-13-24)33-16-6-5-9-25(33)29(14-15-29)17-26(35)36/h2-4,7-8,10-13,19-20,25H,5-6,9,14-17H2,1H3,(H,35,36)(H,31,32,37)
InChIKeyJFTUUQSEPRJHBS-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.67
Rot. Bonds8

About 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid

2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid (PubChem CID 172742077) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
PubChem CID172742077
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
SMILESCC(OC(=O)Nc1nn(-c2ccc(N3CCCCC3C3(CC(=O)O)CC3)cc2)cc1C#N)c1ccccc1
InChIInChI=1S/C29H31N5O4/c1-20(21-7-3-2-4-8-21)38-28(37)31-27-22(18-30)19-34(32-27)24-12-10-23(11-13-24)33-16-6-5-9-25(33)29(14-15-29)17-26(35)36/h2-4,7-8,10-13,19-20,25H,5-6,9,14-17H2,1H3,(H,35,36)(H,31,32,37)
InChIKeyJFTUUQSEPRJHBS-UHFFFAOYSA-N
XLogP5.67
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid with MolForge

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Related Compounds

2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172761816
2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172718077
2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172865947
1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 90427011
1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 172849434
2-(4-methylphenyl)-4-(2-methylpiperidin-1-yl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 42670331
N-(4-cyano-1-methylpyrazol-3-yl)cyclopentanecarboxamide
CID 112696251
1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
CID 78057666
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate
CID 71266228
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid (CID 172742077) is 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid is CC(OC(=O)Nc1nn(-c2ccc(N3CCCCC3C3(CC(=O)O)CC3)cc2)cc1C#N)c1ccccc1.
What is the InChIKey of 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?
The InChIKey is JFTUUQSEPRJHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-20(21-7-3-2-4-8-21)38-28(37)31-27-22(18-30)19-34(32-27)24-12-10-23(11-13-24)33-16-6-5-9-25(33)29(14-15-29)17-26(35)36/h2-4,7-8,10-13,19-20,25H,5-6,9,14-17H2,1H3,(H,35,36)(H,31,32,37).
What are the key properties of 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?
2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid has a molecular weight of 513.60 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 172742077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).