2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid

C12H12N4O2S — CID 115284453

IUPAC2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCc1nn(C)c(NC(C(=O)O)c2cccs2)c1C#N
InChIInChI=1S/C12H12N4O2S/c1-7-8(6-13)11(16(2)15-7)14-10(12(17)18)9-4-3-5-19-9/h3-5,10,14H,1-2H3,(H,17,18)
InChIKeyXDTPJPLOQDOXAV-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.90
Rot. Bonds4

About 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid

2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284453) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115284453
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCc1nn(C)c(NC(C(=O)O)c2cccs2)c1C#N
InChIInChI=1S/C12H12N4O2S/c1-7-8(6-13)11(16(2)15-7)14-10(12(17)18)9-4-3-5-19-9/h3-5,10,14H,1-2H3,(H,17,18)
InChIKeyXDTPJPLOQDOXAV-UHFFFAOYSA-N
XLogP1.90
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]pyrazole-4-carbonitrile
CID 55243651
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284409
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 103554673
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078406
ethyl 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoate
CID 63758021
N-(4-cyano-1,3-dimethylpyrazol-5-yl)-2,6-dimethoxybenzamide
CID 17088867
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-phenylpropanoic acid
CID 63758692
2-[(5-cyano-6-methylpyridine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115284162
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168
2-[(2-methylpyrazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115283978
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-N-ethylpropanamide
CID 63757679
5-[1-(2-fluorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 55258792

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid (CID 115284453) is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid is Cc1nn(C)c(NC(C(=O)O)c2cccs2)c1C#N.
What is the InChIKey of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is XDTPJPLOQDOXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-7-8(6-13)11(16(2)15-7)14-10(12(17)18)9-4-3-5-19-9/h3-5,10,14H,1-2H3,(H,17,18).
What are the key properties of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 276.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).