ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate

C13H13N3O4 — CID 101440422

IUPACethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1C
InChIInChI=1S/C13H13N3O4/c1-3-20-13(17)11-8(2)14-15-12(11)9-5-4-6-10(7-9)16(18)19/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRPWHDUQSHDWOAE-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.47
Rot. Bonds4

About ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate (PubChem CID 101440422) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
PubChem CID101440422
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1C
InChIInChI=1S/C13H13N3O4/c1-3-20-13(17)11-8(2)14-15-12(11)9-5-4-6-10(7-9)16(18)19/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRPWHDUQSHDWOAE-UHFFFAOYSA-N
XLogP2.47
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 70082508
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
CID 11335734
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229151
4-[5-methyl-3-(3-nitrophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037254
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate (CID 101440422) is ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is RPWHDUQSHDWOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-20-13(17)11-8(2)14-15-12(11)9-5-4-6-10(7-9)16(18)19/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 101440422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).