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

C13H11ClN2O2 — CID 69209104

IUPAC(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1ncc(/C=C/C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2O2/c1-16-13(9-3-2-4-11(14)7-9)10(8-15-16)5-6-12(17)18/h2-8H,1H3,(H,17,18)/b6-5+
InChIKeyJTRJMMHJMICAGP-AATRIKPKSA-N
MW262.70 g/mol
LogP2.84
Rot. Bonds3

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

(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 69209104) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID69209104
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1ncc(/C=C/C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2O2/c1-16-13(9-3-2-4-11(14)7-9)10(8-15-16)5-6-12(17)18/h2-8H,1H3,(H,17,18)/b6-5+
InChIKeyJTRJMMHJMICAGP-AATRIKPKSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 69209104) is (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is Cn1ncc(/C=C/C(=O)O)c1-c1cccc(Cl)c1.
What is the InChIKey of (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is JTRJMMHJMICAGP-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-16-13(9-3-2-4-11(14)7-9)10(8-15-16)5-6-12(17)18/h2-8H,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(3-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 (E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69209104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).