2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine

C13H16N4O2 — CID 3749180

IUPAC2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine
SMILESCCCc1c(C)nn(-c2ncccc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H16N4O2/c1-4-6-11-9(2)15-16(10(11)3)13-12(17(18)19)7-5-8-14-13/h5,7-8H,4,6H2,1-3H3
InChIKeyLSMZUMQAGVVVMH-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.74
Rot. Bonds4

About 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine

2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine (PubChem CID 3749180) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine
PubChem CID3749180
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine
SMILESCCCc1c(C)nn(-c2ncccc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H16N4O2/c1-4-6-11-9(2)15-16(10(11)3)13-12(17(18)19)7-5-8-14-13/h5,7-8H,4,6H2,1-3H3
InChIKeyLSMZUMQAGVVVMH-UHFFFAOYSA-N
XLogP2.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine?
The IUPAC name of 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine (CID 3749180) is 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine.
What is the SMILES notation for 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine?
The canonical SMILES for 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine is CCCc1c(C)nn(-c2ncccc2[N+](=O)[O-])c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine?
The InChIKey is LSMZUMQAGVVVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-6-11-9(2)15-16(10(11)3)13-12(17(18)19)7-5-8-14-13/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine?
2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine has a molecular weight of 260.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitropyridine is sourced from PubChem (CID 3749180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).