5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole

C9H12ClF3N2 — CID 130917876

IUPAC5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)C(C)n1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H12ClF3N2/c1-5(2)6(3)15-8(10)4-7(14-15)9(11,12)13/h4-6H,1-3H3
InChIKeyTXRLMMYEAGGBNG-UHFFFAOYSA-N
MW240.66 g/mol
LogP3.77
Rot. Bonds2

About 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole

5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 130917876) has the molecular formula C9H12ClF3N2 and a molecular weight of 240.66 g/mol. Its IUPAC name is 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID130917876
Molecular FormulaC9H12ClF3N2
Molecular Weight240.66 g/mol
Exact Mass240.06
IUPAC Name5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)C(C)n1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H12ClF3N2/c1-5(2)6(3)15-8(10)4-7(14-15)9(11,12)13/h4-6H,1-3H3
InChIKeyTXRLMMYEAGGBNG-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-chloro-1-(3-methylbutan-2-yl)-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

Related Compounds

5-chloro-1-(1-cyclopropylethyl)-3-(trifluoromethyl)pyrazole
CID 66022849
6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
CID 171813385
5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 66022575
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 66020948
5-chloro-3-(difluoromethyl)-1-(3,3-dimethylbutan-2-yl)pyrazole
CID 130820038
1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675203
5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168907694
methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate
CID 121210662
1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole
CID 121211706
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 59356398

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole (CID 130917876) is 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole is CC(C)C(C)n1nc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is TXRLMMYEAGGBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2/c1-5(2)6(3)15-8(10)4-7(14-15)9(11,12)13/h4-6H,1-3H3.
What are the key properties of 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole?
5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 240.66 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 130917876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).