ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate

C17H16N4O4 — CID 134430636

IUPACethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)n2nc(-c3ccc([N+](=O)[O-])cc3C)cc2n1
InChIInChI=1S/C17H16N4O4/c1-4-25-17(22)15-8-11(3)20-16(18-15)9-14(19-20)13-6-5-12(21(23)24)7-10(13)2/h5-9H,4H2,1-3H3
InChIKeyNOBCPRJQYSXFKK-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.10
Rot. Bonds4

About ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 134430636) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID134430636
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Nameethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)n2nc(-c3ccc([N+](=O)[O-])cc3C)cc2n1
InChIInChI=1S/C17H16N4O4/c1-4-25-17(22)15-8-11(3)20-16(18-15)9-14(19-20)13-6-5-12(21(23)24)7-10(13)2/h5-9H,4H2,1-3H3
InChIKeyNOBCPRJQYSXFKK-UHFFFAOYSA-N
XLogP3.10
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-amino-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 134430692
ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 122663426
N,N,7-trimethyl-2-(2-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 134430994
ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
CID 137098983
methyl N-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]carbamate
CID 134431063
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
CID 5211636
ethyl 7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877149
ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 155343157
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096774
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 134430636) is ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C)n2nc(-c3ccc([N+](=O)[O-])cc3C)cc2n1.
What is the InChIKey of ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is NOBCPRJQYSXFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-4-25-17(22)15-8-11(3)20-16(18-15)9-14(19-20)13-6-5-12(21(23)24)7-10(13)2/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 134430636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).