(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide

C19H24ClN5O3 — CID 27166685

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C19H24ClN5O3/c1-3-4-13-24-19(20)17(14(2)23-24)9-10-18(26)22-12-11-21-15-5-7-16(8-6-15)25(27)28/h5-10,21H,3-4,11-13H2,1-2H3,(H,22,26)/b10-9+
InChIKeyUKLFVZMATNHQME-MDZDMXLPSA-N
MW405.89 g/mol
LogP3.79
Rot. Bonds10

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide (PubChem CID 27166685) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
PubChem CID27166685
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C19H24ClN5O3/c1-3-4-13-24-19(20)17(14(2)23-24)9-10-18(26)22-12-11-21-15-5-7-16(8-6-15)25(27)28/h5-10,21H,3-4,11-13H2,1-2H3,(H,22,26)/b10-9+
InChIKeyUKLFVZMATNHQME-MDZDMXLPSA-N
XLogP3.79
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978824
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide
CID 46520978
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358254
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
CID 72686470
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069379
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
CID 32835378
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869941

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide (CID 27166685) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The InChIKey is UKLFVZMATNHQME-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-3-4-13-24-19(20)17(14(2)23-24)9-10-18(26)22-12-11-21-15-5-7-16(8-6-15)25(27)28/h5-10,21H,3-4,11-13H2,1-2H3,(H,22,26)/b10-9+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide has a molecular weight of 405.89 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 27166685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).