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

C16H19N3O4 — CID 134147335

IUPACethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2[N+](=O)[O-])nc1CC(C)C
InChIInChI=1S/C16H19N3O4/c1-4-23-16(20)12-10-18(17-13(12)9-11(2)3)14-7-5-6-8-15(14)19(21)22/h5-8,10-11H,4,9H2,1-3H3
InChIKeyDJBSMMBOGABXTP-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.16
Rot. Bonds6

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

ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 134147335) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate
PubChem CID134147335
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2[N+](=O)[O-])nc1CC(C)C
InChIInChI=1S/C16H19N3O4/c1-4-23-16(20)12-10-18(17-13(12)9-11(2)3)14-7-5-6-8-15(14)19(21)22/h5-8,10-11H,4,9H2,1-3H3
InChIKeyDJBSMMBOGABXTP-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 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 96680
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2737215
3-Methyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrazole-4-carboxylic acid
CID 145977811
3-Methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid
CID 141477381
ethyl 1-(2,4-dinitrophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 23646847
Pyrazole-4-carboxylic acid, 5-(N,N-dimethylformimidoyl)-1-phenyl-, ethyl ester, hydrochloride
CID 24844208
(4-Nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 1323978
Ethyl 3-methyl-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate
CID 10860177
Ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 10938627
Ethyl 1-(2,4-dinitrophenyl)-3-phenylpyrazole-4-carboxylate
CID 11132721
Benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
CID 11188220

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate (CID 134147335) is ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2[N+](=O)[O-])nc1CC(C)C.
What is the InChIKey of ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is DJBSMMBOGABXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-23-16(20)12-10-18(17-13(12)9-11(2)3)14-7-5-6-8-15(14)19(21)22/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate?
ethyl 3-(2-methylpropyl)-1-(2-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-(2-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134147335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).