[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

C27H19N5O5 — CID 3511805

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H19N5O5/c28-16-21-15-23(32(35)36)12-13-24(21)29-25(33)18-37-26(34)14-11-20-17-31(22-9-5-2-6-10-22)30-27(20)19-7-3-1-4-8-19/h1-15,17H,18H2,(H,29,33)
InChIKeyDNACBEJRZJNKPU-UHFFFAOYSA-N
MW493.48 g/mol
LogP4.51
Rot. Bonds8

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (PubChem CID 3511805) has the molecular formula C27H19N5O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
PubChem CID3511805
Molecular FormulaC27H19N5O5
Molecular Weight493.48 g/mol
Exact Mass493.14
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H19N5O5/c28-16-21-15-23(32(35)36)12-13-24(21)29-25(33)18-37-26(34)14-11-20-17-31(22-9-5-2-6-10-22)30-27(20)19-7-3-1-4-8-19/h1-15,17H,18H2,(H,29,33)
InChIKeyDNACBEJRZJNKPU-UHFFFAOYSA-N
XLogP4.51
TPSA140.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2435570
(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4293724
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596665
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596666
(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 2398087
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41474326
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2477799
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188
N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 4710572

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (CID 3511805) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is DNACBEJRZJNKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O5/c28-16-21-15-23(32(35)36)12-13-24(21)29-25(33)18-37-26(34)14-11-20-17-31(22-9-5-2-6-10-22)30-27(20)19-7-3-1-4-8-19/h1-15,17H,18H2,(H,29,33).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 493.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 3511805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).