5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

C16H14ClF3N4 — CID 118864212

IUPAC5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1
InChIInChI=1S/C16H14ClF3N4/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20/h3-8H,9H2,1-2H3
InChIKeyCJTATZNAJJRQJR-UHFFFAOYSA-N
MW354.76 g/mol
LogP4.31
Rot. Bonds3

About 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 118864212) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID118864212
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1
InChIInChI=1S/C16H14ClF3N4/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20/h3-8H,9H2,1-2H3
InChIKeyCJTATZNAJJRQJR-UHFFFAOYSA-N
XLogP4.31
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (CID 118864212) is 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is Cc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1.
What is the InChIKey of 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is CJTATZNAJJRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20/h3-8H,9H2,1-2H3.
What are the key properties of 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 354.76 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 118864212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).