5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole

C10H14ClF3N2 — CID 58157460

IUPAC5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(C(C)(C)C)c1Cl
InChIInChI=1S/C10H14ClF3N2/c1-6-7(11)8(9(2,3)4)16(15-6)5-10(12,13)14/h5H2,1-4H3
InChIKeyCSIKNZHLHAFSGO-UHFFFAOYSA-N
MW254.68 g/mol
LogP3.70
Rot. Bonds1

About 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole

5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 58157460) has the molecular formula C10H14ClF3N2 and a molecular weight of 254.68 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID58157460
Molecular FormulaC10H14ClF3N2
Molecular Weight254.68 g/mol
Exact Mass254.08
IUPAC Name5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(C(C)(C)C)c1Cl
InChIInChI=1S/C10H14ClF3N2/c1-6-7(11)8(9(2,3)4)16(15-6)5-10(12,13)14/h5H2,1-4H3
InChIKeyCSIKNZHLHAFSGO-UHFFFAOYSA-N
XLogP3.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 58157460) is 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1nn(CC(F)(F)F)c(C(C)(C)C)c1Cl.
What is the InChIKey of 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is CSIKNZHLHAFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2/c1-6-7(11)8(9(2,3)4)16(15-6)5-10(12,13)14/h5H2,1-4H3.
What are the key properties of 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 254.68 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 58157460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).