ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate

C16H19N3O4 — CID 134143237

IUPACethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1CC(C)C
InChIInChI=1S/C16H19N3O4/c1-4-23-16(20)14-10-18(17-15(14)9-11(2)3)12-5-7-13(8-6-12)19(21)22/h5-8,10-11H,4,9H2,1-3H3
InChIKeyKCPHJIMDQUPAEP-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.16
Rot. Bonds6

About ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate

ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 134143237) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID134143237
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1CC(C)C
InChIInChI=1S/C16H19N3O4/c1-4-23-16(20)14-10-18(17-15(14)9-11(2)3)12-5-7-13(8-6-12)19(21)22/h5-8,10-11H,4,9H2,1-3H3
InChIKeyKCPHJIMDQUPAEP-UHFFFAOYSA-N
XLogP3.16
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 11485026
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11397879
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 134143237) is ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1CC(C)C.
What is the InChIKey of ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is KCPHJIMDQUPAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-23-16(20)14-10-18(17-15(14)9-11(2)3)12-5-7-13(8-6-12)19(21)22/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate?
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134143237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).