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

C25H21N3O3 — CID 127048211

IUPAC(Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc1
InChIInChI=1S/C25H21N3O3/c1-31-22-13-7-18(8-14-22)25-23(17-28(27-25)20-5-3-2-4-6-20)24(30)15-16-26-19-9-11-21(29)12-10-19/h2-17,26,29H,1H3/b16-15-
InChIKeyRONBAJUFIMRMAK-NXVVXOECSA-N
MW411.46 g/mol
LogP5.06
Rot. Bonds7

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

(Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 127048211) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID127048211
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc1
InChIInChI=1S/C25H21N3O3/c1-31-22-13-7-18(8-14-22)25-23(17-28(27-25)20-5-3-2-4-6-20)24(30)15-16-26-19-9-11-21(29)12-10-19/h2-17,26,29H,1H3/b16-15-
InChIKeyRONBAJUFIMRMAK-NXVVXOECSA-N
XLogP5.06
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 127048211) is (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc1.
What is the InChIKey of (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is RONBAJUFIMRMAK-NXVVXOECSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-31-22-13-7-18(8-14-22)25-23(17-28(27-25)20-5-3-2-4-6-20)24(30)15-16-26-19-9-11-21(29)12-10-19/h2-17,26,29H,1H3/b16-15-.
What are the key properties of (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 411.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 127048211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).