3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide

C16H19N3O3S — CID 139018672

IUPAC3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n2)c(C)c1
InChIInChI=1S/C16H19N3O3S/c1-11-5-6-13(12(2)9-11)14-10-15(19-18-14)16(20)17-7-4-8-23(3,21)22/h4-6,8-10H,7H2,1-3H3,(H,17,20)(H,18,19)/b8-4+
InChIKeyKLXISAQCVWIOHA-XBXARRHUSA-N
MW333.41 g/mol
LogP1.98
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide

3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide (PubChem CID 139018672) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide
PubChem CID139018672
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n2)c(C)c1
InChIInChI=1S/C16H19N3O3S/c1-11-5-6-13(12(2)9-11)14-10-15(19-18-14)16(20)17-7-4-8-23(3,21)22/h4-6,8-10H,7H2,1-3H3,(H,17,20)(H,18,19)/b8-4+
InChIKeyKLXISAQCVWIOHA-XBXARRHUSA-N
XLogP1.98
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethylphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
CID 166225953
3-(4-fluorophenyl)-N-[3-(methylsulfamoyl)prop-2-enyl]-1H-pyrazole-5-carboxamide
CID 171136666
3-(2-hydroxy-3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 2029178
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135894587
N-[2-(methylamino)-2-oxoethyl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 170223675
5-[4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 20910873
3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 137296429
N-[1-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 156611250
N-(4-acetamidophenyl)-3-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 46948688
3-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 51046542
methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
CID 118667842

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide (CID 139018672) is 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KLXISAQCVWIOHA-XBXARRHUSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-5-6-13(12(2)9-11)14-10-15(19-18-14)16(20)17-7-4-8-23(3,21)22/h4-6,8-10H,7H2,1-3H3,(H,17,20)(H,18,19)/b8-4+.
What are the key properties of 3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide?
3-(2,4-dimethylphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.98, 5 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-[(E)-3-methylsulfonylprop-2-enyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 139018672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).