N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide

C21H21N3O3 — CID 160565764

IUPACN-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(C(=O)CCCNC(=O)c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C21H21N3O3/c1-14-9-10-20(26)16(12-14)19(25)8-5-11-22-21(27)18-13-17(23-24-18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,26H,5,8,11H2,1H3,(H,22,27)(H,23,24)
InChIKeyAIRHUPAYXBTUHP-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.48
Rot. Bonds7

About N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 160565764) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID160565764
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(C(=O)CCCNC(=O)c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C21H21N3O3/c1-14-9-10-20(26)16(12-14)19(25)8-5-11-22-21(27)18-13-17(23-24-18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,26H,5,8,11H2,1H3,(H,22,27)(H,23,24)
InChIKeyAIRHUPAYXBTUHP-UHFFFAOYSA-N
XLogP3.48
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(acetylamino)phenyl]-5-(2-hydroxy-4-methylphenyl)-1H-pyrazole-3-carboxamide
CID 2039042
N-[4-(acetylamino)phenyl]-5-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
CID 1836662
5-(2-hydroxy-4,5-dimethylphenyl)-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1848114
N-(3,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxamide
CID 1855608
(5E)-N-(2,5-dimethylphenyl)-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1872658
5-(2-hydroxy-5-methylphenyl)-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1939904
5-(2-hydroxy-3,4-dimethylphenyl)-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1946538
3-(2-hydroxy-4,6-dimethylphenyl)-N-(3-methylphenyl)-1H-pyrazole-5-carboxamide
CID 1956599
N-(2,5-dimethylphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 1964081
5-(2-hydroxy-3,5-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 2031826
N-(1,1-dioxidotetrahydrothiophen-3-yl)-5-(5-ethyl-2-hydroxyphenyl)-1H-pyrazole-3-carboxamide
CID 4859711
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1872467

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 160565764) is N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide is Cc1ccc(O)c(C(=O)CCCNC(=O)c2cc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is AIRHUPAYXBTUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-9-10-20(26)16(12-14)19(25)8-5-11-22-21(27)18-13-17(23-24-18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,26H,5,8,11H2,1H3,(H,22,27)(H,23,24).
What are the key properties of N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 160565764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).