3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H12FN3O3 — CID 76914100

IUPAC3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCn1ccc(NC(=O)c2ccc(C=CC(=O)O)c(F)c2)n1
InChIInChI=1S/C14H12FN3O3/c1-18-7-6-12(17-18)16-14(21)10-3-2-9(11(15)8-10)4-5-13(19)20/h2-8H,1H3,(H,19,20)(H,16,17,21)
InChIKeyIBKUMUMQMITWSV-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.91
Rot. Bonds4

About 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76914100) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76914100
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCn1ccc(NC(=O)c2ccc(C=CC(=O)O)c(F)c2)n1
InChIInChI=1S/C14H12FN3O3/c1-18-7-6-12(17-18)16-14(21)10-3-2-9(11(15)8-10)4-5-13(19)20/h2-8H,1H3,(H,19,20)(H,16,17,21)
InChIKeyIBKUMUMQMITWSV-UHFFFAOYSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76914100) is 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid is Cn1ccc(NC(=O)c2ccc(C=CC(=O)O)c(F)c2)n1.
What is the InChIKey of 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is IBKUMUMQMITWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-18-7-6-12(17-18)16-14(21)10-3-2-9(11(15)8-10)4-5-13(19)20/h2-8H,1H3,(H,19,20)(H,16,17,21).
What are the key properties of 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 289.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76914100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).