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

C25H28N4O3 — CID 139400403

IUPACN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
SMILESCc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H28N4O3/c1-16-11-17(20-13-26-27-14-20)9-10-22(16)25(32)29-23(15-30)18-5-4-6-19(12-18)24(31)28-21-7-2-3-8-21/h4-6,9-14,21,23,30H,2-3,7-8,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)/t23-/m1/s1
InChIKeyHQFDERLESLDNOK-HSZRJFAPSA-N
MW432.52 g/mol
LogP3.52
Rot. Bonds7

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

N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 139400403) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
PubChem CID139400403
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
SMILESCc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H28N4O3/c1-16-11-17(20-13-26-27-14-20)9-10-22(16)25(32)29-23(15-30)18-5-4-6-19(12-18)24(31)28-21-7-2-3-8-21/h4-6,9-14,21,23,30H,2-3,7-8,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)/t23-/m1/s1
InChIKeyHQFDERLESLDNOK-HSZRJFAPSA-N
XLogP3.52
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.52
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]-2-methyl-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide (CID 139400403) is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide is Cc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is HQFDERLESLDNOK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-11-17(20-13-26-27-14-20)9-10-22(16)25(32)29-23(15-30)18-5-4-6-19(12-18)24(31)28-21-7-2-3-8-21/h4-6,9-14,21,23,30H,2-3,7-8,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)/t23-/m1/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 432.52 g/mol, XLogP of 3.52, 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]-2-methyl-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 139400403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).