4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole

C9H10ClF2N5 — CID 175844918

IUPAC4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole
SMILESCn1ncc(Cc2cn(CC(F)F)nc2Cl)n1
InChIInChI=1S/C9H10ClF2N5/c1-16-13-3-7(14-16)2-6-4-17(5-8(11)12)15-9(6)10/h3-4,8H,2,5H2,1H3
InChIKeyKGROKAKOULCJRV-UHFFFAOYSA-N
MW261.66 g/mol
LogP1.52
Rot. Bonds4

About 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole

4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole (PubChem CID 175844918) has the molecular formula C9H10ClF2N5 and a molecular weight of 261.66 g/mol. Its IUPAC name is 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole.

Molecular Properties

Compound Name4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole
PubChem CID175844918
Molecular FormulaC9H10ClF2N5
Molecular Weight261.66 g/mol
Exact Mass261.06
IUPAC Name4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole
SMILESCn1ncc(Cc2cn(CC(F)F)nc2Cl)n1
InChIInChI=1S/C9H10ClF2N5/c1-16-13-3-7(14-16)2-6-4-17(5-8(11)12)15-9(6)10/h3-4,8H,2,5H2,1H3
InChIKeyKGROKAKOULCJRV-UHFFFAOYSA-N
XLogP1.52
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole 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 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole?
The IUPAC name of 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole (CID 175844918) is 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole.
What is the SMILES notation for 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole?
The canonical SMILES for 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole is Cn1ncc(Cc2cn(CC(F)F)nc2Cl)n1.
What is the InChIKey of 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole?
The InChIKey is KGROKAKOULCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N5/c1-16-13-3-7(14-16)2-6-4-17(5-8(11)12)15-9(6)10/h3-4,8H,2,5H2,1H3.
What are the key properties of 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole?
4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole has a molecular weight of 261.66 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-2-methyltriazole is sourced from PubChem (CID 175844918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).