4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

C11H14F2N2O — CID 175761389

IUPAC4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C11H14F2N2O/c12-11(13)10-5-6-15(14-10)9-3-1-8(7-16)2-4-9/h5-9,11H,1-4H2
InChIKeyHEBXPTZAHOTGQI-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.75
Rot. Bonds3

About 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde

4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (PubChem CID 175761389) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
PubChem CID175761389
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C11H14F2N2O/c12-11(13)10-5-6-15(14-10)9-3-1-8(7-16)2-4-9/h5-9,11H,1-4H2
InChIKeyHEBXPTZAHOTGQI-UHFFFAOYSA-N
XLogP2.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
CID 59556136
3-Ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one
CID 146203772
4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 146599013
Ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823436
4-[4-Nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 156823526
4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 162349123
Ethyl 4-[3-(Difluoromethyl)-1-pyrazolyl]cyclohexanecarboxylate
CID 162379617
Methyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 167439870
Ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 167439972
(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906734
Bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole
CID 168906775
Bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906911

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (CID 175761389) is 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(n2ccc(C(F)F)n2)CC1.
What is the InChIKey of 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The InChIKey is HEBXPTZAHOTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c12-11(13)10-5-6-15(14-10)9-3-1-8(7-16)2-4-9/h5-9,11H,1-4H2.
What are the key properties of 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde has a molecular weight of 228.24 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 175761389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).