4-(trifluoromethyl)-1H-pyrazole

C4H3F3N2 — CID 12777795

IUPAC4-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cn[nH]c1
InChIInChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKeyKDEJQUNODYXYBJ-UHFFFAOYSA-N
MW136.08 g/mol
LogP1.43
Rot. Bonds

About 4-(trifluoromethyl)-1H-pyrazole

4-(trifluoromethyl)-1H-pyrazole (PubChem CID 12777795) has the molecular formula C4H3F3N2 and a molecular weight of 136.08 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(trifluoromethyl)-1H-pyrazole
PubChem CID12777795
Molecular FormulaC4H3F3N2
Molecular Weight136.08 g/mol
Exact Mass136.02
IUPAC Name4-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cn[nH]c1
InChIInChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKeyKDEJQUNODYXYBJ-UHFFFAOYSA-N
XLogP1.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.08
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(trifluoromethyl)-1H-pyrazole (CID 12777795) is 4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cn[nH]c1.
What is the InChIKey of 4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is KDEJQUNODYXYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9).
What are the key properties of 4-(trifluoromethyl)-1H-pyrazole?
4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 136.08 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 12777795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).