3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole

C15H16ClF3N2 — CID 69114810

IUPAC3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCC(C)(C)c1ccn(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H16ClF3N2/c1-14(2,3)13-6-7-21(20-13)9-10-4-5-11(8-12(10)16)15(17,18)19/h4-8H,9H2,1-3H3
InChIKeyMJMKOSUWUKDMSN-UHFFFAOYSA-N
MW316.75 g/mol
LogP4.90
Rot. Bonds2

About 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole

3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 69114810) has the molecular formula C15H16ClF3N2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole
PubChem CID69114810
Molecular FormulaC15H16ClF3N2
Molecular Weight316.75 g/mol
Exact Mass316.10
IUPAC Name3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCC(C)(C)c1ccn(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H16ClF3N2/c1-14(2,3)13-6-7-21(20-13)9-10-4-5-11(8-12(10)16)15(17,18)19/h4-8H,9H2,1-3H3
InChIKeyMJMKOSUWUKDMSN-UHFFFAOYSA-N
XLogP4.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole?
The IUPAC name of 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole (CID 69114810) is 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole is CC(C)(C)c1ccn(Cc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole?
The InChIKey is MJMKOSUWUKDMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2/c1-14(2,3)13-6-7-21(20-13)9-10-4-5-11(8-12(10)16)15(17,18)19/h4-8H,9H2,1-3H3.
What are the key properties of 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole?
3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 316.75 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 69114810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).