ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate

C14H15N3O4 — CID 656969

IUPACethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyMSYGAHOHLUJIKV-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.57
Rot. Bonds4

About ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 656969) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
PubChem CID656969
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyMSYGAHOHLUJIKV-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

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656964
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656968
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
3,6-dimethyl-1-phenylpyrano[4,3-c]pyrazol-4(1H)-one
CID 648662
Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 96680
ethyl 3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2740643
3,6-dimethyl-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 13584466
Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2737215
(2-Amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2573452
3,6-Dimethyl-2-(4-methylphenyl)pyrano[4,3-c]pyrazol-4(2H)-one
CID 13584468
ethyl 1-(2,4-dinitrophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 23646847

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate (CID 656969) is ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is MSYGAHOHLUJIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-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 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 656969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).