(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid

C19H15ClN2O2 — CID 2474351

IUPAC(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2/c20-17-9-6-15(7-10-17)19-16(8-11-18(23)24)13-22(21-19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)/b11-8+
InChIKeyXKOYOZWWGPMEKE-DHZHZOJOSA-N
MW338.79 g/mol
LogP4.35
Rot. Bonds5

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

(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 2474351) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID2474351
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2/c20-17-9-6-15(7-10-17)19-16(8-11-18(23)24)13-22(21-19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)/b11-8+
InChIKeyXKOYOZWWGPMEKE-DHZHZOJOSA-N
XLogP4.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 54.35
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-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid (CID 2474351) is (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is XKOYOZWWGPMEKE-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c20-17-9-6-15(7-10-17)19-16(8-11-18(23)24)13-22(21-19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)/b11-8+.
What are the key properties of (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 338.79 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2474351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).