ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate

C11H11N5O4 — CID 165397941

IUPACethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-n2cc([N+](=O)[O-])c(C)n2)n1
InChIInChI=1S/C11H11N5O4/c1-3-20-11(17)10-12-5-4-9(13-10)15-6-8(16(18)19)7(2)14-15/h4-6H,3H2,1-2H3
InChIKeyXIIFNXIRGMIUPV-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.06
Rot. Bonds4

About ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate

ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate (PubChem CID 165397941) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate
PubChem CID165397941
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Nameethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-n2cc([N+](=O)[O-])c(C)n2)n1
InChIInChI=1S/C11H11N5O4/c1-3-20-11(17)10-12-5-4-9(13-10)15-6-8(16(18)19)7(2)14-15/h4-6H,3H2,1-2H3
InChIKeyXIIFNXIRGMIUPV-UHFFFAOYSA-N
XLogP1.06
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate (CID 165397941) is ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate is CCOC(=O)c1nccc(-n2cc([N+](=O)[O-])c(C)n2)n1.
What is the InChIKey of ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate?
The InChIKey is XIIFNXIRGMIUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-3-20-11(17)10-12-5-4-9(13-10)15-6-8(16(18)19)7(2)14-15/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate?
ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate has a molecular weight of 277.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-4-nitropyrazol-1-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 165397941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).