(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one

C24H18ClN3O2 — CID 127049542

IUPAC(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN3O2/c25-18-8-6-17(7-9-18)24-22(16-28(27-24)20-4-2-1-3-5-20)23(30)14-15-26-19-10-12-21(29)13-11-19/h1-16,26,29H/b15-14-
InChIKeyOHQRSSZZOGZMSW-PFONDFGASA-N
MW415.88 g/mol
LogP5.71
Rot. Bonds6

About (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one

(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one (PubChem CID 127049542) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
PubChem CID127049542
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN3O2/c25-18-8-6-17(7-9-18)24-22(16-28(27-24)20-4-2-1-3-5-20)23(30)14-15-26-19-10-12-21(29)13-11-19/h1-16,26,29H/b15-14-
InChIKeyOHQRSSZZOGZMSW-PFONDFGASA-N
XLogP5.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one (CID 127049542) is (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one is O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one?
The InChIKey is OHQRSSZZOGZMSW-PFONDFGASA-N. The full InChI is InChI=1S/C24H18ClN3O2/c25-18-8-6-17(7-9-18)24-22(16-28(27-24)20-4-2-1-3-5-20)23(30)14-15-26-19-10-12-21(29)13-11-19/h1-16,26,29H/b15-14-.
What are the key properties of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one?
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one has a molecular weight of 415.88 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127049542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).