3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H13N3O3S — CID 76906495

IUPAC3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H13N3O3S/c1-7-12(8(2)16-15-7)14-13(19)10-5-3-9(20-10)4-6-11(17)18/h3-6H,1-2H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyQWSXIGQQRXGDRR-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.44
Rot. Bonds4

About 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76906495) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76906495
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H13N3O3S/c1-7-12(8(2)16-15-7)14-13(19)10-5-3-9(20-10)4-6-11(17)18/h3-6H,1-2H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyQWSXIGQQRXGDRR-UHFFFAOYSA-N
XLogP2.44
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76906495) is 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1n[nH]c(C)c1NC(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QWSXIGQQRXGDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-12(8(2)16-15-7)14-13(19)10-5-3-9(20-10)4-6-11(17)18/h3-6H,1-2H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76906495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).