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

C13H19F2N3O4 — CID 146598689

IUPAC2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol
SMILESO=[N+]([O-])c1cn(C2CCC(COCCO)CC2)nc1C(F)F
InChIInChI=1S/C13H19F2N3O4/c14-13(15)12-11(18(20)21)7-17(16-12)10-3-1-9(2-4-10)8-22-6-5-19/h7,9-10,13,19H,1-6,8H2
InChIKeyHOWIFAQEWIRHQE-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.47
Rot. Bonds7

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

2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol (PubChem CID 146598689) has the molecular formula C13H19F2N3O4 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol
PubChem CID146598689
Molecular FormulaC13H19F2N3O4
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol
SMILESO=[N+]([O-])c1cn(C2CCC(COCCO)CC2)nc1C(F)F
InChIInChI=1S/C13H19F2N3O4/c14-13(15)12-11(18(20)21)7-17(16-12)10-3-1-9(2-4-10)8-22-6-5-19/h7,9-10,13,19H,1-6,8H2
InChIKeyHOWIFAQEWIRHQE-UHFFFAOYSA-N
XLogP2.47
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol?
The IUPAC name of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol (CID 146598689) is 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol.
What is the SMILES notation for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol?
The canonical SMILES for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol is O=[N+]([O-])c1cn(C2CCC(COCCO)CC2)nc1C(F)F.
What is the InChIKey of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol?
The InChIKey is HOWIFAQEWIRHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O4/c14-13(15)12-11(18(20)21)7-17(16-12)10-3-1-9(2-4-10)8-22-6-5-19/h7,9-10,13,19H,1-6,8H2.
What are the key properties of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol?
2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol has a molecular weight of 319.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol is sourced from PubChem (CID 146598689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).