2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide

C21H24N4O4S — CID 174296955

IUPAC2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
SMILESCC1=C(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(N(C)C=O)cc2)NC1(C)C(N)=O
InChIInChI=1S/C21H24N4O4S/c1-14-19(15-5-11-18(12-6-15)30(4,28)29)25(23-21(14,2)20(22)27)17-9-7-16(8-10-17)24(3)13-26/h5-13,23H,1-4H3,(H2,22,27)
InChIKeyJQBJEEAGPRVPHX-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.68
Rot. Bonds6

About 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide

2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 174296955) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID174296955
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
SMILESCC1=C(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(N(C)C=O)cc2)NC1(C)C(N)=O
InChIInChI=1S/C21H24N4O4S/c1-14-19(15-5-11-18(12-6-15)30(4,28)29)25(23-21(14,2)20(22)27)17-9-7-16(8-10-17)24(3)13-26/h5-13,23H,1-4H3,(H2,22,27)
InChIKeyJQBJEEAGPRVPHX-UHFFFAOYSA-N
XLogP1.68
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
CID 174297423
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CID 115166097
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 86755163
2-(N-methyl-4-methylsulfonylanilino)cyclohexan-1-ol
CID 102635903
dipotassium;4-methylsulfonylphenol;carbonate
CID 139243111
formic acid;4-methylsulfonylphenol
CID 175318493
(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 143392017
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216
1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea
CID 22959188
methyl N-methyl-N-(4-methylsulfonylphenyl)carbamate
CID 5082622
N,N-dimethyl-4-[3-(4-methylsulfonylphenyl)imidazol-4-yl]aniline
CID 22600055
4-methylsulfonylbenzamide;hydrochloride
CID 71184405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide (CID 174296955) is 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide is CC1=C(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(N(C)C=O)cc2)NC1(C)C(N)=O.
What is the InChIKey of 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JQBJEEAGPRVPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-19(15-5-11-18(12-6-15)30(4,28)29)25(23-21(14,2)20(22)27)17-9-7-16(8-10-17)24(3)13-26/h5-13,23H,1-4H3,(H2,22,27).
What are the key properties of 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide?
2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[formyl(methyl)amino]phenyl]-4,5-dimethyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 174296955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).