N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide

C24H26N4O3 — CID 139400388

IUPACN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide
SMILESO=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2cccc(-c3cn[nH]c3)c2)c1
InChIInChI=1S/C24H26N4O3/c29-15-22(17-6-4-8-19(12-17)23(30)27-21-9-1-2-10-21)28-24(31)18-7-3-5-16(11-18)20-13-25-26-14-20/h3-8,11-14,21-22,29H,1-2,9-10,15H2,(H,25,26)(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyGCVZZIHFKTYHGB-JOCHJYFZSA-N
MW418.50 g/mol
LogP3.21
Rot. Bonds7

About N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide

N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide (PubChem CID 139400388) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide
PubChem CID139400388
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide
SMILESO=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2cccc(-c3cn[nH]c3)c2)c1
InChIInChI=1S/C24H26N4O3/c29-15-22(17-6-4-8-19(12-17)23(30)27-21-9-1-2-10-21)28-24(31)18-7-3-5-16(11-18)20-13-25-26-14-20/h3-8,11-14,21-22,29H,1-2,9-10,15H2,(H,25,26)(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyGCVZZIHFKTYHGB-JOCHJYFZSA-N
XLogP3.21
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide (CID 139400388) is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide is O=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2cccc(-c3cn[nH]c3)c2)c1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide?
The InChIKey is GCVZZIHFKTYHGB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-15-22(17-6-4-8-19(12-17)23(30)27-21-9-1-2-10-21)28-24(31)18-7-3-5-16(11-18)20-13-25-26-14-20/h3-8,11-14,21-22,29H,1-2,9-10,15H2,(H,25,26)(H,27,30)(H,28,31)/t22-/m1/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide has a molecular weight of 418.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 139400388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).