2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid

C12H13N3O3S — CID 120696625

IUPAC2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccsc2)cn1
InChIInChI=1S/C12H13N3O3S/c1-12(2,11(17)18)15-6-9(5-13-15)14-10(16)8-3-4-19-7-8/h3-7H,1-2H3,(H,14,16)(H,17,18)
InChIKeyNERRLHDKKJSCBP-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.02
Rot. Bonds4

About 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid

2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid (PubChem CID 120696625) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
PubChem CID120696625
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccsc2)cn1
InChIInChI=1S/C12H13N3O3S/c1-12(2,11(17)18)15-6-9(5-13-15)14-10(16)8-3-4-19-7-8/h3-7H,1-2H3,(H,14,16)(H,17,18)
InChIKeyNERRLHDKKJSCBP-UHFFFAOYSA-N
XLogP2.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696576
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
2-[4-[[4-(diethylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696513
2-[4-[(3-fluoro-5-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696220
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697314
2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697124
2-methyl-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696478
2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696515
2-methyl-2-[4-[[4-(3-methylbutoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid (CID 120696625) is 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)c2ccsc2)cn1.
What is the InChIKey of 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid?
The InChIKey is NERRLHDKKJSCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-12(2,11(17)18)15-6-9(5-13-15)14-10(16)8-3-4-19-7-8/h3-7H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).