2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone

C10H14N4O3 — CID 1101528

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCC1
InChIInChI=1S/C10H14N4O3/c1-8-6-9(14(16)17)11-13(8)7-10(15)12-4-2-3-5-12/h6H,2-5,7H2,1H3
InChIKeyMMGMRRWJHQZJBB-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.72
Rot. Bonds3

About 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 1101528) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID1101528
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCC1
InChIInChI=1S/C10H14N4O3/c1-8-6-9(14(16)17)11-13(8)7-10(15)12-4-2-3-5-12/h6H,2-5,7H2,1H3
InChIKeyMMGMRRWJHQZJBB-UHFFFAOYSA-N
XLogP0.72
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.72
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-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 1101528) is 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCCC1.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is MMGMRRWJHQZJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-8-6-9(14(16)17)11-13(8)7-10(15)12-4-2-3-5-12/h6H,2-5,7H2,1H3.
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 238.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1101528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).