[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C19H21ClN4O5 — CID 7978824

IUPAC[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C19H21ClN4O5/c1-3-4-11-23-19(20)16(13(2)22-23)9-10-18(26)29-12-17(25)21-14-5-7-15(8-6-14)24(27)28/h5-10H,3-4,11-12H2,1-2H3,(H,21,25)/b10-9+
InChIKeyPBTKCSAZEHLIGS-MDZDMXLPSA-N
MW420.85 g/mol
LogP3.75
Rot. Bonds9

About [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 7978824) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID7978824
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C19H21ClN4O5/c1-3-4-11-23-19(20)16(13(2)22-23)9-10-18(26)29-12-17(25)21-14-5-7-15(8-6-14)24(27)28/h5-10H,3-4,11-12H2,1-2H3,(H,21,25)/b10-9+
InChIKeyPBTKCSAZEHLIGS-MDZDMXLPSA-N
XLogP3.75
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(4-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904816
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
[2-(methylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978780
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 27166685
[2-(3-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904813
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978786
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978812
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904789
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792454
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4217097

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 7978824) is [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is CCCCn1nc(C)c(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is PBTKCSAZEHLIGS-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-3-4-11-23-19(20)16(13(2)22-23)9-10-18(26)29-12-17(25)21-14-5-7-15(8-6-14)24(27)28/h5-10H,3-4,11-12H2,1-2H3,(H,21,25)/b10-9+.
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 420.85 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7978824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).