[4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole

C16H16F4N4O — CID 159171380

IUPAC[4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole
SMILESCn1cccn1.Cn1nccc1C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H10F4N2O.C4H6N2/c1-18-10(4-5-17-18)11(19)8-3-2-7(13)6-9(8)12(14,15)16;1-6-4-2-3-5-6/h2-6,11,19H,1H3;2-4H,1H3
InChIKeyKLSQANNVBBQKLJ-UHFFFAOYSA-N
MW356.32 g/mol
LogP3.08
Rot. Bonds2

About [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole

[4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole (PubChem CID 159171380) has the molecular formula C16H16F4N4O and a molecular weight of 356.32 g/mol. Its IUPAC name is [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole.

Molecular Properties

Compound Name[4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole
PubChem CID159171380
Molecular FormulaC16H16F4N4O
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name[4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole
SMILESCn1cccn1.Cn1nccc1C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H10F4N2O.C4H6N2/c1-18-10(4-5-17-18)11(19)8-3-2-7(13)6-9(8)12(14,15)16;1-6-4-2-3-5-6/h2-6,11,19H,1H3;2-4H,1H3
InChIKeyKLSQANNVBBQKLJ-UHFFFAOYSA-N
XLogP3.08
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole?
The IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole (CID 159171380) is [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole.
What is the SMILES notation for [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole?
The canonical SMILES for [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole is Cn1cccn1.Cn1nccc1C(O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole?
The InChIKey is KLSQANNVBBQKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O.C4H6N2/c1-18-10(4-5-17-18)11(19)8-3-2-7(13)6-9(8)12(14,15)16;1-6-4-2-3-5-6/h2-6,11,19H,1H3;2-4H,1H3.
What are the key properties of [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole?
[4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole has a molecular weight of 356.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(trifluoromethyl)phenyl]-(2-methylpyrazol-3-yl)methanol;1-methylpyrazole is sourced from PubChem (CID 159171380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).