(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C25H18ClN3O4 — CID 4293724

IUPAC(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H18ClN3O4/c26-21-6-4-5-19(15-21)25-20(16-28(27-25)22-7-2-1-3-8-22)11-14-24(30)33-17-18-9-12-23(13-10-18)29(31)32/h1-16H,17H2
InChIKeyCYEZXUOHIOOBMO-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.86
Rot. Bonds7

About (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 4293724) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID4293724
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Name(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H18ClN3O4/c26-21-6-4-5-19(15-21)25-20(16-28(27-25)22-7-2-1-3-8-22)11-14-24(30)33-17-18-9-12-23(13-10-18)29(31)32/h1-16H,17H2
InChIKeyCYEZXUOHIOOBMO-UHFFFAOYSA-N
XLogP5.86
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 2398087
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2477799
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 3511805
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 1290718
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 4830686
N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3285858
dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4125376

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 4293724) is (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is CYEZXUOHIOOBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c26-21-6-4-5-19(15-21)25-20(16-28(27-25)22-7-2-1-3-8-22)11-14-24(30)33-17-18-9-12-23(13-10-18)29(31)32/h1-16H,17H2.
What are the key properties of (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 459.89 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4293724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).