ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate

C14H15N3O4 — CID 70085916

IUPACethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)10(3)15-16(13)11-7-5-6-8-12(11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyIRZLBERKMICRRY-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.57
Rot. Bonds4

About ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate

ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 70085916) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
PubChem CID70085916
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)10(3)15-16(13)11-7-5-6-8-12(11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyIRZLBERKMICRRY-UHFFFAOYSA-N
XLogP2.57
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.57
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 2-(2-methoxyphenyl)-4,5-dimethylpyrazole-3-carboxylate
CID 139229097
3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-amine
CID 134405647
N-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-2-hydroxyacetamide
CID 142318440
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl (3aS,6aR)-5-(2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7218922
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
CID 20515465
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43953979

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate (CID 70085916) is ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1c(C)c(C)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is IRZLBERKMICRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)10(3)15-16(13)11-7-5-6-8-12(11)17(19)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 70085916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).