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

C18H13ClN2O2 — CID 746768

IUPAC(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+
InChIKeyHMIZBFXFFBXNEB-DHZHZOJOSA-N
MW324.77 g/mol
LogP4.29
Rot. Bonds4

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

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 746768) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID746768
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+
InChIKeyHMIZBFXFFBXNEB-DHZHZOJOSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.29
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-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 746768) is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HMIZBFXFFBXNEB-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 324.77 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 746768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).