3-(Trifluoromethyl)pyrazole

C4H3F3N2 — CID 1807034

IUPAC5-(trifluoromethyl)-1H-pyrazole
SMILESC1=C(NN=C1)C(F)(F)F
InChIInChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyPYXNITNKYBLBMW-UHFFFAOYSA-N
MW136.08 g/mol
LogP1.10
Rot. Bonds

About 3-(Trifluoromethyl)pyrazole

3-(Trifluoromethyl)pyrazole (PubChem CID 1807034) has the molecular formula C4H3F3N2 and a molecular weight of 136.08 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(Trifluoromethyl)pyrazole
PubChem CID1807034
Molecular FormulaC4H3F3N2
Molecular Weight136.08 g/mol
Exact Mass136.02
IUPAC Name5-(trifluoromethyl)-1H-pyrazole
SMILESC1=C(NN=C1)C(F)(F)F
InChIInChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyPYXNITNKYBLBMW-UHFFFAOYSA-N
XLogP1.10
TPSA28.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity100

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.08
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methylpyrazole
CID 15073
3-(Heptafluoropropyl)-1H-pyrazole
CID 10376804
5-ethynyl-1H-pyrazole
CID 54014389
3-methyl-1H-pyrazol-4-amine
CID 5200289
1H-Pyrazole-5-carbonitrile
CID 12921228
3-(Chloromethyl)-1H-pyrazole
CID 13334799
3-Ethenyl-1H-pyrazole
CID 565051
1H-Pyrazole-5-carbothioamide
CID 18669479
3-(difluoromethyl)-1H-pyrazole
CID 23006208
3-(chlorodifluoromethyl)-1H-pyrazole
CID 59403642
4-iodo-3-(trifluoromethyl)-1H-pyrazole
CID 16069792
4-fluoro-5-methyl-1H-pyrazole
CID 18413344

Frequently Asked Questions

What is the IUPAC name of 3-(Trifluoromethyl)pyrazole?
The IUPAC name of 3-(Trifluoromethyl)pyrazole (CID 1807034) is 5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(Trifluoromethyl)pyrazole?
The canonical SMILES for 3-(Trifluoromethyl)pyrazole is C1=C(NN=C1)C(F)(F)F.
What is the InChIKey of 3-(Trifluoromethyl)pyrazole?
The InChIKey is PYXNITNKYBLBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9).
What are the key properties of 3-(Trifluoromethyl)pyrazole?
3-(Trifluoromethyl)pyrazole has a molecular weight of 136.08 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Trifluoromethyl)pyrazole is sourced from PubChem (CID 1807034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).