3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C11H9N3O3S — CID 79684085

IUPAC3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)Nc2cn[nH]c2)cs1
InChIInChI=1S/C11H9N3O3S/c15-10(16)2-1-9-3-7(6-18-9)11(17)14-8-4-12-13-5-8/h1-6H,(H,12,13)(H,14,17)(H,15,16)
InChIKeyVPCKWWIUVGLJOF-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.82
Rot. Bonds4

About 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79684085) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79684085
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)Nc2cn[nH]c2)cs1
InChIInChI=1S/C11H9N3O3S/c15-10(16)2-1-9-3-7(6-18-9)11(17)14-8-4-12-13-5-8/h1-6H,(H,12,13)(H,14,17)(H,15,16)
InChIKeyVPCKWWIUVGLJOF-UHFFFAOYSA-N
XLogP1.82
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683617
3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684651
3-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684734
3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692282
(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107595376
3-[4-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683843
3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692102
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255
1-phenyl-N-(1H-pyrazol-4-yl)pyrazole-4-carboxamide
CID 43429648
3,4-dimethyl-N-(1H-pyrazol-4-yl)benzamide
CID 43429529
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
3-amino-N-(1H-pyrazol-4-yl)benzamide
CID 43539714

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79684085) is 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(=O)Nc2cn[nH]c2)cs1.
What is the InChIKey of 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is VPCKWWIUVGLJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-10(16)2-1-9-3-7(6-18-9)11(17)14-8-4-12-13-5-8/h1-6H,(H,12,13)(H,14,17)(H,15,16).
What are the key properties of 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 263.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79684085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).