4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol

C15H23F2N3O4 — CID 146598508

IUPAC4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol
SMILESO=[N+]([O-])c1cn(C2CCC(COCCCCO)CC2)nc1C(F)F
InChIInChI=1S/C15H23F2N3O4/c16-15(17)14-13(20(22)23)9-19(18-14)12-5-3-11(4-6-12)10-24-8-2-1-7-21/h9,11-12,15,21H,1-8,10H2
InChIKeyBKYHBLTZFJMJHE-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.25
Rot. Bonds9

About 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol

4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol (PubChem CID 146598508) has the molecular formula C15H23F2N3O4 and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol.

Molecular Properties

Compound Name4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol
PubChem CID146598508
Molecular FormulaC15H23F2N3O4
Molecular Weight347.36 g/mol
Exact Mass347.17
IUPAC Name4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol
SMILESO=[N+]([O-])c1cn(C2CCC(COCCCCO)CC2)nc1C(F)F
InChIInChI=1S/C15H23F2N3O4/c16-15(17)14-13(20(22)23)9-19(18-14)12-5-3-11(4-6-12)10-24-8-2-1-7-21/h9,11-12,15,21H,1-8,10H2
InChIKeyBKYHBLTZFJMJHE-UHFFFAOYSA-N
XLogP3.25
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol?
The IUPAC name of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol (CID 146598508) is 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol.
What is the SMILES notation for 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol?
The canonical SMILES for 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol is O=[N+]([O-])c1cn(C2CCC(COCCCCO)CC2)nc1C(F)F.
What is the InChIKey of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol?
The InChIKey is BKYHBLTZFJMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O4/c16-15(17)14-13(20(22)23)9-19(18-14)12-5-3-11(4-6-12)10-24-8-2-1-7-21/h9,11-12,15,21H,1-8,10H2.
What are the key properties of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol?
4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol has a molecular weight of 347.36 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol is sourced from PubChem (CID 146598508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).