1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole

C12H11F3N2 — CID 115593678

IUPAC1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cccc(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H11F3N2/c1-9-3-2-4-10(7-9)8-17-6-5-11(16-17)12(13,14)15/h2-7H,8H2,1H3
InChIKeyKKDQGTWWVWEDBP-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.26
Rot. Bonds2

About 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole

1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 115593678) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID115593678
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cccc(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H11F3N2/c1-9-3-2-4-10(7-9)8-17-6-5-11(16-17)12(13,14)15/h2-7H,8H2,1H3
InChIKeyKKDQGTWWVWEDBP-UHFFFAOYSA-N
XLogP3.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole (CID 115593678) is 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole is Cc1cccc(Cn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KKDQGTWWVWEDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c1-9-3-2-4-10(7-9)8-17-6-5-11(16-17)12(13,14)15/h2-7H,8H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole?
1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 240.23 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115593678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).