2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol

C12H17F2N3O3 — CID 146598686

IUPAC2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol
SMILESO=[N+]([O-])c1cn(C2CCC(CCO)CC2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O3/c13-12(14)11-10(17(19)20)7-16(15-11)9-3-1-8(2-4-9)5-6-18/h7-9,12,18H,1-6H2
InChIKeyABLXGXPSAWRLHI-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol

2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol (PubChem CID 146598686) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol
PubChem CID146598686
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol
SMILESO=[N+]([O-])c1cn(C2CCC(CCO)CC2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O3/c13-12(14)11-10(17(19)20)7-16(15-11)9-3-1-8(2-4-9)5-6-18/h7-9,12,18H,1-6H2
InChIKeyABLXGXPSAWRLHI-UHFFFAOYSA-N
XLogP2.84
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.84
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-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol?
The IUPAC name of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol (CID 146598686) is 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol?
The canonical SMILES for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol is O=[N+]([O-])c1cn(C2CCC(CCO)CC2)nc1C(F)F.
What is the InChIKey of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol?
The InChIKey is ABLXGXPSAWRLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c13-12(14)11-10(17(19)20)7-16(15-11)9-3-1-8(2-4-9)5-6-18/h7-9,12,18H,1-6H2.
What are the key properties of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol?
2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol has a molecular weight of 289.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol is sourced from PubChem (CID 146598686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).