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

C19H15ClN2O2 — CID 4961816

IUPAC3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cn(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)
InChIKeyXKOYOZWWGPMEKE-UHFFFAOYSA-N
MW338.79 g/mol
LogP4.35
Rot. Bonds5

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

3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 4961816) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID4961816
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cn(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)
InChIKeyXKOYOZWWGPMEKE-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389007
(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 17460729
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857452
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56570904
(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9185178
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 43018223
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9147632

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid (CID 4961816) is 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid is O=C(O)C=Cc1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is XKOYOZWWGPMEKE-UHFFFAOYSA-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).
What are the key properties of 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid?
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 3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 4961816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).