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

C14H21F2N3O4 — CID 146598411

IUPAC3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol
SMILESO=[N+]([O-])c1cn(C2CCC(COCCCO)CC2)nc1C(F)F
InChIInChI=1S/C14H21F2N3O4/c15-14(16)13-12(19(21)22)8-18(17-13)11-4-2-10(3-5-11)9-23-7-1-6-20/h8,10-11,14,20H,1-7,9H2
InChIKeyXATRQKWZXXLZCI-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.86
Rot. Bonds8

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

3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol (PubChem CID 146598411) has the molecular formula C14H21F2N3O4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol
PubChem CID146598411
Molecular FormulaC14H21F2N3O4
Molecular Weight333.34 g/mol
Exact Mass333.15
IUPAC Name3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol
SMILESO=[N+]([O-])c1cn(C2CCC(COCCCO)CC2)nc1C(F)F
InChIInChI=1S/C14H21F2N3O4/c15-14(16)13-12(19(21)22)8-18(17-13)11-4-2-10(3-5-11)9-23-7-1-6-20/h8,10-11,14,20H,1-7,9H2
InChIKeyXATRQKWZXXLZCI-UHFFFAOYSA-N
XLogP2.86
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.86
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 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol?
The IUPAC name of 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol (CID 146598411) is 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol.
What is the SMILES notation for 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol?
The canonical SMILES for 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol is O=[N+]([O-])c1cn(C2CCC(COCCCO)CC2)nc1C(F)F.
What is the InChIKey of 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol?
The InChIKey is XATRQKWZXXLZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O4/c15-14(16)13-12(19(21)22)8-18(17-13)11-4-2-10(3-5-11)9-23-7-1-6-20/h8,10-11,14,20H,1-7,9H2.
What are the key properties of 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol?
3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol has a molecular weight of 333.34 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol is sourced from PubChem (CID 146598411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).