3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide

C27H26N4O3 — CID 55869482

IUPAC3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCNC(=O)c2ccc(O)cc2)cc1C
InChIInChI=1S/C27H26N4O3/c1-18-8-9-21(16-19(18)2)25-24(17-31(30-25)22-6-4-3-5-7-22)27(34)29-15-14-28-26(33)20-10-12-23(32)13-11-20/h3-13,16-17,32H,14-15H2,1-2H3,(H,28,33)(H,29,34)
InChIKeySWBJLFCLYLECMI-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.02
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide

3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 55869482) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID55869482
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCNC(=O)c2ccc(O)cc2)cc1C
InChIInChI=1S/C27H26N4O3/c1-18-8-9-21(16-19(18)2)25-24(17-31(30-25)22-6-4-3-5-7-22)27(34)29-15-14-28-26(33)20-10-12-23(32)13-11-20/h3-13,16-17,32H,14-15H2,1-2H3,(H,28,33)(H,29,34)
InChIKeySWBJLFCLYLECMI-UHFFFAOYSA-N
XLogP4.02
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-N-[2-(ethylamino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 9224757
3-(3,4-dimethylphenyl)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 9227765
N-(2-chlorophenyl)-3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2412473
3-(3,4-dimethylphenyl)-N-[3-(hydroxymethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 9162880
3-(3,4-dimethylphenyl)-1-phenyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 126772957
3-(3,4-dimethylphenyl)-N-methoxy-N-methyl-1-phenylpyrazole-4-carboxamide
CID 43007655
N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119477405
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
N-[2-(dimethylamino)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 42282105
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
N-[3-[2-(1,3-diphenylpyrazole-4-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylbenzamide
CID 34299490
3-(3,4-dimethoxyphenyl)-1-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 16613798

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide (CID 55869482) is 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCNC(=O)c2ccc(O)cc2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is SWBJLFCLYLECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-8-9-21(16-19(18)2)25-24(17-31(30-25)22-6-4-3-5-7-22)27(34)29-15-14-28-26(33)20-10-12-23(32)13-11-20/h3-13,16-17,32H,14-15H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide?
3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55869482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).