1-butyl-5-chloro-3-(trifluoromethyl)pyrazole

C8H10ClF3N2 — CID 66021816

IUPAC1-butyl-5-chloro-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H10ClF3N2/c1-2-3-4-14-7(9)5-6(13-14)8(10,11)12/h5H,2-4H2,1H3
InChIKeyKDVNVNPGCSTXCC-UHFFFAOYSA-N
MW226.63 g/mol
LogP3.36
Rot. Bonds3

About 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole

1-butyl-5-chloro-3-(trifluoromethyl)pyrazole (PubChem CID 66021816) has the molecular formula C8H10ClF3N2 and a molecular weight of 226.63 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-butyl-5-chloro-3-(trifluoromethyl)pyrazole
PubChem CID66021816
Molecular FormulaC8H10ClF3N2
Molecular Weight226.63 g/mol
Exact Mass226.05
IUPAC Name1-butyl-5-chloro-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H10ClF3N2/c1-2-3-4-14-7(9)5-6(13-14)8(10,11)12/h5H,2-4H2,1H3
InChIKeyKDVNVNPGCSTXCC-UHFFFAOYSA-N
XLogP3.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-butyl-5-chloro-3-(trifluoromethyl)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-butyl-5-chloro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole (CID 66021816) is 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole is CCCCn1nc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole?
The InChIKey is KDVNVNPGCSTXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2/c1-2-3-4-14-7(9)5-6(13-14)8(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole?
1-butyl-5-chloro-3-(trifluoromethyl)pyrazole has a molecular weight of 226.63 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66021816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).