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

C26H23N3O3 — CID 127048212

IUPAC(Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23N3O3/c1-31-22-12-8-19(9-13-22)26-24(18-29(28-26)21-6-4-3-5-7-21)25(30)16-17-27-20-10-14-23(32-2)15-11-20/h3-18,27H,1-2H3/b17-16-
InChIKeyPKBCICHHXUJIPW-MSUUIHNZSA-N
MW425.49 g/mol
LogP5.36
Rot. Bonds8

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

(Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 127048212) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID127048212
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23N3O3/c1-31-22-12-8-19(9-13-22)26-24(18-29(28-26)21-6-4-3-5-7-21)25(30)16-17-27-20-10-14-23(32-2)15-11-20/h3-18,27H,1-2H3/b17-16-
InChIKeyPKBCICHHXUJIPW-MSUUIHNZSA-N
XLogP5.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 127048212) is (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is PKBCICHHXUJIPW-MSUUIHNZSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-31-22-12-8-19(9-13-22)26-24(18-29(28-26)21-6-4-3-5-7-21)25(30)16-17-27-20-10-14-23(32-2)15-11-20/h3-18,27H,1-2H3/b17-16-.
What are the key properties of (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 425.49 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 127048212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).