3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide

C28H24N4O2 — CID 55950805

IUPAC3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2C)c1
InChIInChI=1S/C28H24N4O2/c1-4-21-9-8-10-22(16-21)30-26(33)17-29-28(34)25-18-32(23-11-6-5-7-12-23)31-27(25)24-14-13-19(2)15-20(24)3/h1,5-16,18H,17H2,2-3H3,(H,29,34)(H,30,33)
InChIKeyNMLUMWMBBVPOQP-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.51
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide

3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 55950805) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID55950805
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2C)c1
InChIInChI=1S/C28H24N4O2/c1-4-21-9-8-10-22(16-21)30-26(33)17-29-28(34)25-18-32(23-11-6-5-7-12-23)31-27(25)24-14-13-19(2)15-20(24)3/h1,5-16,18H,17H2,2-3H3,(H,29,34)(H,30,33)
InChIKeyNMLUMWMBBVPOQP-UHFFFAOYSA-N
XLogP4.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dimethylphenyl)-N-[3-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 112767352
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
N-(2-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119629823
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 60558022
methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
CID 33234625
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55948413
3-(2,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 112772009
1-[2-[2-(1,3-diphenylpyrazole-4-carbonyl)hydrazinyl]-2-oxoethyl]-3-(3-methylphenyl)urea
CID 38746104
3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55619283
N-[2-(benzylamino)-2-oxoethyl]-3-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55676140

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide (CID 55950805) is 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is NMLUMWMBBVPOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-4-21-9-8-10-22(16-21)30-26(33)17-29-28(34)25-18-32(23-11-6-5-7-12-23)31-27(25)24-14-13-19(2)15-20(24)3/h1,5-16,18H,17H2,2-3H3,(H,29,34)(H,30,33).
What are the key properties of 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55950805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).