3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid

C13H11ClN2O2 — CID 69206018

IUPAC3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1ncc(C=CC(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2/c1-16-13(9-2-5-11(14)6-3-9)10(8-15-16)4-7-12(17)18/h2-8H,1H3,(H,17,18)
InChIKeyDSKLVLHFILAQNG-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.84
Rot. Bonds3

About 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid

3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 69206018) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID69206018
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1ncc(C=CC(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2/c1-16-13(9-2-5-11(14)6-3-9)10(8-15-16)4-7-12(17)18/h2-8H,1H3,(H,17,18)
InChIKeyDSKLVLHFILAQNG-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69209104
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone
CID 105495560
3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69209235
5-(4-chlorophenyl)-1-methylpyrazol-4-amine
CID 28803588
4-(4-chloro-1-methylpyrazol-5-yl)benzoic acid
CID 83394750
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528089
(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enoic acid
CID 130527511
5-(3-chlorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822497

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 69206018) is 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is Cn1ncc(C=CC(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is DSKLVLHFILAQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-16-13(9-2-5-11(14)6-3-9)10(8-15-16)4-7-12(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 262.70 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69206018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).