(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one

C24H15Cl2N3O3 — CID 56602053

IUPAC(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15Cl2N3O3/c25-18-10-6-17(7-11-18)23-21(24(26)28(27-23)19-4-2-1-3-5-19)14-15-22(30)16-8-12-20(13-9-16)29(31)32/h1-15H/b15-14+
InChIKeyHFEYKBHPFFJYDX-CCEZHUSRSA-N
MW464.31 g/mol
LogP6.65
Rot. Bonds6

About (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 56602053) has the molecular formula C24H15Cl2N3O3 and a molecular weight of 464.31 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID56602053
Molecular FormulaC24H15Cl2N3O3
Molecular Weight464.31 g/mol
Exact Mass463.05
IUPAC Name(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15Cl2N3O3/c25-18-10-6-17(7-11-18)23-21(24(26)28(27-23)19-4-2-1-3-5-19)14-15-22(30)16-8-12-20(13-9-16)29(31)32/h1-15H/b15-14+
InChIKeyHFEYKBHPFFJYDX-CCEZHUSRSA-N
XLogP6.65
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one
CID 155814379
5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole
CID 91927842
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832942
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
5-chloro-1,3-diphenylpyrazole-4-carbaldehyde
CID 736659
(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
CID 51350080
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 56602053) is (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is HFEYKBHPFFJYDX-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H15Cl2N3O3/c25-18-10-6-17(7-11-18)23-21(24(26)28(27-23)19-4-2-1-3-5-19)14-15-22(30)16-8-12-20(13-9-16)29(31)32/h1-15H/b15-14+.
What are the key properties of (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 464.31 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 56602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).