5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile

C17H14N4O2S — CID 2448280

IUPAC5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2ccc(-n3ncc(C#N)c3N)cc2)cc1
InChIInChI=1S/C17H14N4O2S/c1-12-2-6-15(7-3-12)24(22,23)16-8-4-14(5-9-16)21-17(19)13(10-18)11-20-21/h2-9,11H,19H2,1H3
InChIKeyNIPYHWNEAKZLMM-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.47
Rot. Bonds3

About 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile

5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile (PubChem CID 2448280) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
PubChem CID2448280
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2ccc(-n3ncc(C#N)c3N)cc2)cc1
InChIInChI=1S/C17H14N4O2S/c1-12-2-6-15(7-3-12)24(22,23)16-8-4-14(5-9-16)21-17(19)13(10-18)11-20-21/h2-9,11H,19H2,1H3
InChIKeyNIPYHWNEAKZLMM-UHFFFAOYSA-N
XLogP2.47
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Sulfaphenazole
CID 5335
4-methyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 10245060
N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 447297
4-Allyl-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide
CID 11013215
3-methyl-1-{4-[4-(propan-2-yl)benzenesulfonyl]phenyl}-1H-pyrazol-5-amine
CID 2411018
2-[4-(4-Ethylbenzenesulfonyl)phenyl]-5-methylpyrazol-3-amine
CID 2411008
4-Azido-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide
CID 10617103
4-[5-[(E)-benzylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
CID 155521710
4-[5-[(E)-(4-chlorophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
CID 155532032
4-[5-[(E)-(4-bromophenyl)methylideneamino]-4-cyanopyrazol-1-yl]benzenesulfonamide
CID 155544780
4-[4-cyano-5-[(E)-(4-fluorophenyl)methylideneamino]pyrazol-1-yl]benzenesulfonamide
CID 155551847
4-Amino-N-benzyl-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide
CID 10894740

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile (CID 2448280) is 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile is Cc1ccc(S(=O)(=O)c2ccc(-n3ncc(C#N)c3N)cc2)cc1.
What is the InChIKey of 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile?
The InChIKey is NIPYHWNEAKZLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-12-2-6-15(7-3-12)24(22,23)16-8-4-14(5-9-16)21-17(19)13(10-18)11-20-21/h2-9,11H,19H2,1H3.
What are the key properties of 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile?
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 2448280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).