1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole

C9H9F2N3O2 — CID 172586980

IUPAC1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cn(C2CC=CC2)nc1C(F)F
InChIInChI=1S/C9H9F2N3O2/c10-9(11)8-7(14(15)16)5-13(12-8)6-3-1-2-4-6/h1-2,5-6,9H,3-4H2
InChIKeyDOWAIHNPHWKRMH-UHFFFAOYSA-N
MW229.19 g/mol
LogP2.62
Rot. Bonds3

About 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole

1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole (PubChem CID 172586980) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole
PubChem CID172586980
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cn(C2CC=CC2)nc1C(F)F
InChIInChI=1S/C9H9F2N3O2/c10-9(11)8-7(14(15)16)5-13(12-8)6-3-1-2-4-6/h1-2,5-6,9H,3-4H2
InChIKeyDOWAIHNPHWKRMH-UHFFFAOYSA-N
XLogP2.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 146598731
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate
CID 146599178
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
1-[3-(difluoromethoxy)cyclobutyl]-3-methyl-4-nitropyrazole
CID 135374492
[cyclohexyl-[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl] formate
CID 175938469
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutan-1-ol
CID 122638755
1-(2-fluoroethyl)-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
CID 155280199
5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 171315923
1-cyclohexyl-4-nitro-3-(trifluoromethyl)pyrazole;methanol
CID 156823470
3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]-4-nitropyrazole
CID 155280262

Frequently Asked Questions

What is the IUPAC name of 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole?
The IUPAC name of 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole (CID 172586980) is 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole.
What is the SMILES notation for 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole?
The canonical SMILES for 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole is O=[N+]([O-])c1cn(C2CC=CC2)nc1C(F)F.
What is the InChIKey of 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole?
The InChIKey is DOWAIHNPHWKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c10-9(11)8-7(14(15)16)5-13(12-8)6-3-1-2-4-6/h1-2,5-6,9H,3-4H2.
What are the key properties of 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole?
1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole has a molecular weight of 229.19 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole is sourced from PubChem (CID 172586980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).