(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid

C13H11ClN2O2 — CID 2398012

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C13H11ClN2O2/c1-9-11(7-8-12(17)18)13(14)16(15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,17,18)/b8-7+
InChIKeyHBBFROSEHCCZQL-BQYQJAHWSA-N
MW262.70 g/mol
LogP2.93
Rot. Bonds3

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 2398012) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
PubChem CID2398012
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C13H11ClN2O2/c1-9-11(7-8-12(17)18)13(14)16(15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,17,18)/b8-7+
InChIKeyHBBFROSEHCCZQL-BQYQJAHWSA-N
XLogP2.93
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 ≤ 52.93
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-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid (CID 2398012) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid is Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is HBBFROSEHCCZQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-9-11(7-8-12(17)18)13(14)16(15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 262.70 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 2398012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).