1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole

C9H14F2N2O — CID 122170472

IUPAC1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole
SMILESCCCOCc1ccn(CC(F)F)n1
InChIInChI=1S/C9H14F2N2O/c1-2-5-14-7-8-3-4-13(12-8)6-9(10)11/h3-4,9H,2,5-7H2,1H3
InChIKeySZYGNQJRCSYTKJ-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.07
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole

1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole (PubChem CID 122170472) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole
PubChem CID122170472
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole
SMILESCCCOCc1ccn(CC(F)F)n1
InChIInChI=1S/C9H14F2N2O/c1-2-5-14-7-8-3-4-13(12-8)6-9(10)11/h3-4,9H,2,5-7H2,1H3
InChIKeySZYGNQJRCSYTKJ-UHFFFAOYSA-N
XLogP2.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole (CID 122170472) is 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole is CCCOCc1ccn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole?
The InChIKey is SZYGNQJRCSYTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-2-5-14-7-8-3-4-13(12-8)6-9(10)11/h3-4,9H,2,5-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole?
1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole has a molecular weight of 204.22 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(propoxymethyl)pyrazole is sourced from PubChem (CID 122170472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).