2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone

C17H18N4O4 — CID 75378045

IUPAC2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
SMILESCc1[nH]nc(C(=O)N2CCCC2CC(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O4/c1-11-16(21(24)25)15(19-18-11)17(23)20-9-5-8-13(20)10-14(22)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,19)
InChIKeyYNDTWJXIGLCSDO-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone

2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone (PubChem CID 75378045) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
PubChem CID75378045
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
SMILESCc1[nH]nc(C(=O)N2CCCC2CC(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O4/c1-11-16(21(24)25)15(19-18-11)17(23)20-9-5-8-13(20)10-14(22)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,19)
InChIKeyYNDTWJXIGLCSDO-UHFFFAOYSA-N
XLogP2.50
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone (CID 75378045) is 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone is Cc1[nH]nc(C(=O)N2CCCC2CC(=O)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
The InChIKey is YNDTWJXIGLCSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-11-16(21(24)25)15(19-18-11)17(23)20-9-5-8-13(20)10-14(22)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone?
2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone has a molecular weight of 342.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 75378045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).