5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde

C10H12F2N2O — CID 106758340

IUPAC5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C1CCC(F)(F)CC1
InChIInChI=1S/C10H12F2N2O/c11-10(12)3-1-7(2-4-10)9-8(6-15)5-13-14-9/h5-7H,1-4H2,(H,13,14)
InChIKeyQPOFWJPQQCREDZ-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.52
Rot. Bonds2

About 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde

5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 106758340) has the molecular formula C10H12F2N2O and a molecular weight of 214.21 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde
PubChem CID106758340
Molecular FormulaC10H12F2N2O
Molecular Weight214.21 g/mol
Exact Mass214.09
IUPAC Name5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C1CCC(F)(F)CC1
InChIInChI=1S/C10H12F2N2O/c11-10(12)3-1-7(2-4-10)9-8(6-15)5-13-14-9/h5-7H,1-4H2,(H,13,14)
InChIKeyQPOFWJPQQCREDZ-UHFFFAOYSA-N
XLogP2.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde (CID 106758340) is 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1C1CCC(F)(F)CC1.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is QPOFWJPQQCREDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O/c11-10(12)3-1-7(2-4-10)9-8(6-15)5-13-14-9/h5-7H,1-4H2,(H,13,14).
What are the key properties of 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde?
5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 214.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 106758340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).