ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

C13H13N3O4 — CID 2741473

IUPACethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H13N3O4/c1-3-20-13(17)12-8-14-15(9(12)2)10-4-6-11(7-5-10)16(18)19/h4-8H,3H2,1-2H3
InChIKeyCTDHLRBNUZEMRC-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.27
Rot. Bonds4

About ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 2741473) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID2741473
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H13N3O4/c1-3-20-13(17)12-8-14-15(9(12)2)10-4-6-11(7-5-10)16(18)19/h4-8H,3H2,1-2H3
InChIKeyCTDHLRBNUZEMRC-UHFFFAOYSA-N
XLogP2.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.27
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 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
CID 54945175
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
CID 4577330
benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate
CID 11013987
ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 168596552

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 2741473) is ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is CTDHLRBNUZEMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-20-13(17)12-8-14-15(9(12)2)10-4-6-11(7-5-10)16(18)19/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2741473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).