1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole

C14H14ClF3N2 — CID 69115214

IUPAC1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1ccn(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H14ClF3N2/c1-9(2)13-5-6-20(19-13)8-10-3-4-11(7-12(10)15)14(16,17)18/h3-7,9H,8H2,1-2H3
InChIKeyZOMHRNXXMIGVIW-UHFFFAOYSA-N
MW302.73 g/mol
LogP4.73
Rot. Bonds3

About 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole

1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole (PubChem CID 69115214) has the molecular formula C14H14ClF3N2 and a molecular weight of 302.73 g/mol. Its IUPAC name is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole
PubChem CID69115214
Molecular FormulaC14H14ClF3N2
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1ccn(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H14ClF3N2/c1-9(2)13-5-6-20(19-13)8-10-3-4-11(7-12(10)15)14(16,17)18/h3-7,9H,8H2,1-2H3
InChIKeyZOMHRNXXMIGVIW-UHFFFAOYSA-N
XLogP4.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole?
The IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole (CID 69115214) is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole.
What is the SMILES notation for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole?
The canonical SMILES for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole is CC(C)c1ccn(Cc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole?
The InChIKey is ZOMHRNXXMIGVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2/c1-9(2)13-5-6-20(19-13)8-10-3-4-11(7-12(10)15)14(16,17)18/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole?
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole has a molecular weight of 302.73 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-ylpyrazole is sourced from PubChem (CID 69115214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).