5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

C6H6F2N2O — CID 53405923

IUPAC5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1C(F)F
InChIInChI=1S/C6H6F2N2O/c1-10-5(6(7)8)4(3-11)2-9-10/h2-3,6H,1H3
InChIKeyDCRQCNPBIJQWOE-UHFFFAOYSA-N
MW160.12 g/mol
LogP1.17
Rot. Bonds2

About 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 53405923) has the molecular formula C6H6F2N2O and a molecular weight of 160.12 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID53405923
Molecular FormulaC6H6F2N2O
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1C(F)F
InChIInChI=1S/C6H6F2N2O/c1-10-5(6(7)8)4(3-11)2-9-10/h2-3,6H,1H3
InChIKeyDCRQCNPBIJQWOE-UHFFFAOYSA-N
XLogP1.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (CID 53405923) is 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is Cn1ncc(C=O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is DCRQCNPBIJQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O/c1-10-5(6(7)8)4(3-11)2-9-10/h2-3,6H,1H3.
What are the key properties of 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 160.12 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 53405923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).