3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide

C11H12N4OS — CID 167949748

IUPAC3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
SMILESCSc1cc(-c2cc(C(N)=O)[nH]n2)ccc1N
InChIInChI=1S/C11H12N4OS/c1-17-10-4-6(2-3-7(10)12)8-5-9(11(13)16)15-14-8/h2-5H,12H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIPECCRLFBXKLJU-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.48
Rot. Bonds3

About 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide

3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 167949748) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID167949748
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
SMILESCSc1cc(-c2cc(C(N)=O)[nH]n2)ccc1N
InChIInChI=1S/C11H12N4OS/c1-17-10-4-6(2-3-7(10)12)8-5-9(11(13)16)15-14-8/h2-5H,12H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIPECCRLFBXKLJU-UHFFFAOYSA-N
XLogP1.48
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
CID 21327477
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111306
3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 175702087
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 117383202
3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
3-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 45030519
3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117383381
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1H-pyrazole-5-carboxamide
CID 162512084
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide (CID 167949748) is 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide is CSc1cc(-c2cc(C(N)=O)[nH]n2)ccc1N.
What is the InChIKey of 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IPECCRLFBXKLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-17-10-4-6(2-3-7(10)12)8-5-9(11(13)16)15-14-8/h2-5H,12H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide?
3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 248.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 167949748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).