2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide

C25H25ClN4O2 — CID 55957424

IUPAC2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)c1
InChIInChI=1S/C25H25ClN4O2/c1-6-19-8-7-9-20(12-19)27-24(31)15-29(5)25(32)14-22-17(3)28-30(18(22)4)21-11-10-16(2)23(26)13-21/h1,7-13H,14-15H2,2-5H3,(H,27,31)
InChIKeyLETSUUQCUNWHCV-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.07
Rot. Bonds6

About 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 55957424) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID55957424
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)c1
InChIInChI=1S/C25H25ClN4O2/c1-6-19-8-7-9-20(12-19)27-24(31)15-29(5)25(32)14-22-17(3)28-30(18(22)4)21-11-10-16(2)23(26)13-21/h1,7-13H,14-15H2,2-5H3,(H,27,31)
InChIKeyLETSUUQCUNWHCV-UHFFFAOYSA-N
XLogP4.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957425
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 9150848
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 55755549
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
4-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylbenzamide
CID 56518026
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 38977433
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide
CID 38965635
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide
CID 55955069
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
CID 60550046
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957420

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide (CID 55957424) is 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide is C#Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)c1.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is LETSUUQCUNWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-6-19-8-7-9-20(12-19)27-24(31)15-29(5)25(32)14-22-17(3)28-30(18(22)4)21-11-10-16(2)23(26)13-21/h1,7-13H,14-15H2,2-5H3,(H,27,31).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 448.95 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 55957424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).