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

C11H15F2N3O — CID 162349123

IUPAC4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESNc1cn(C2CCC(C=O)CC2)nc1C(F)F
InChIInChI=1S/C11H15F2N3O/c12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8/h5-8,11H,1-4,14H2
InChIKeyLRSFPUPXBVRWCS-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.33
Rot. Bonds3

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

4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (PubChem CID 162349123) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
PubChem CID162349123
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESNc1cn(C2CCC(C=O)CC2)nc1C(F)F
InChIInChI=1S/C11H15F2N3O/c12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8/h5-8,11H,1-4,14H2
InChIKeyLRSFPUPXBVRWCS-UHFFFAOYSA-N
XLogP2.33
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde (CID 162349123) is 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is Nc1cn(C2CCC(C=O)CC2)nc1C(F)F.
What is the InChIKey of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
The InChIKey is LRSFPUPXBVRWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c12-11(13)10-9(14)5-16(15-10)8-3-1-7(6-17)2-4-8/h5-8,11H,1-4,14H2.
What are the key properties of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde?
4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde has a molecular weight of 243.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 162349123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).