2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate

C19H18N4O4 — CID 2363276

IUPAC2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate
SMILESCc1cc(Nc2ccccc2)n(CCOC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H18N4O4/c1-14-13-18(20-16-5-3-2-4-6-16)22(21-14)11-12-27-19(24)15-7-9-17(10-8-15)23(25)26/h2-10,13,20H,11-12H2,1H3
InChIKeyLOSMQSTTXAIKDJ-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.70
Rot. Bonds7

About 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate

2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate (PubChem CID 2363276) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate
PubChem CID2363276
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate
SMILESCc1cc(Nc2ccccc2)n(CCOC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H18N4O4/c1-14-13-18(20-16-5-3-2-4-6-16)22(21-14)11-12-27-19(24)15-7-9-17(10-8-15)23(25)26/h2-10,13,20H,11-12H2,1H3
InChIKeyLOSMQSTTXAIKDJ-UHFFFAOYSA-N
XLogP3.70
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
CID 16276659
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Methyl 4-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16027056
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate
CID 4847625
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 4795953
[2-(4-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4884963
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
[2-[(1,3-Diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 16262886
Ethyl 4-[4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamido]benzoate
CID 16022734
Ethyl 4-[[2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026307

Frequently Asked Questions

What is the IUPAC name of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate?
The IUPAC name of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate (CID 2363276) is 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate?
The canonical SMILES for 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate is Cc1cc(Nc2ccccc2)n(CCOC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate?
The InChIKey is LOSMQSTTXAIKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-14-13-18(20-16-5-3-2-4-6-16)22(21-14)11-12-27-19(24)15-7-9-17(10-8-15)23(25)26/h2-10,13,20H,11-12H2,1H3.
What are the key properties of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate?
2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate has a molecular weight of 366.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-nitrobenzoate is sourced from PubChem (CID 2363276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).