(Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C25H20ClN3O2 — CID 127048509

IUPAC(Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O2/c1-31-22-13-7-18(8-14-22)25-23(17-29(28-25)21-5-3-2-4-6-21)24(30)15-16-27-20-11-9-19(26)10-12-20/h2-17,27H,1H3/b16-15-
InChIKeyFSJUUMHKAZICMF-NXVVXOECSA-N
MW429.91 g/mol
LogP6.01
Rot. Bonds7

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

(Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 127048509) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID127048509
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name(Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O2/c1-31-22-13-7-18(8-14-22)25-23(17-29(28-25)21-5-3-2-4-6-21)24(30)15-16-27-20-11-9-19(26)10-12-20/h2-17,27H,1H3/b16-15-
InChIKeyFSJUUMHKAZICMF-NXVVXOECSA-N
XLogP6.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 127048509) is (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is FSJUUMHKAZICMF-NXVVXOECSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-31-22-13-7-18(8-14-22)25-23(17-29(28-25)21-5-3-2-4-6-21)24(30)15-16-27-20-11-9-19(26)10-12-20/h2-17,27H,1H3/b16-15-.
What are the key properties of (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 429.91 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloroanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 127048509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).