(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

C27H24ClN3O4 — CID 127048208

IUPAC(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24ClN3O4/c1-33-24-15-20(16-25(34-2)27(24)35-3)29-14-13-23(32)22-17-31(21-7-5-4-6-8-21)30-26(22)18-9-11-19(28)12-10-18/h4-17,29H,1-3H3/b14-13-
InChIKeyLRNGFHVVRARXBA-YPKPFQOOSA-N
MW489.96 g/mol
LogP6.03
Rot. Bonds9

About (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (PubChem CID 127048208) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
PubChem CID127048208
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24ClN3O4/c1-33-24-15-20(16-25(34-2)27(24)35-3)29-14-13-23(32)22-17-31(21-7-5-4-6-8-21)30-26(22)18-9-11-19(28)12-10-18/h4-17,29H,1-3H3/b14-13-
InChIKeyLRNGFHVVRARXBA-YPKPFQOOSA-N
XLogP6.03
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (CID 127048208) is (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The InChIKey is LRNGFHVVRARXBA-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-33-24-15-20(16-25(34-2)27(24)35-3)29-14-13-23(32)22-17-31(21-7-5-4-6-8-21)30-26(22)18-9-11-19(28)12-10-18/h4-17,29H,1-3H3/b14-13-.
What are the key properties of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one has a molecular weight of 489.96 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127048208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).