5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole

C9H13F3N2 — CID 125456274

IUPAC5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole
SMILESCCC(CC)c1[nH]ncc1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-3-6(4-2)8-7(5-13-14-8)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyHELJEFGHUKOHQH-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.33
Rot. Bonds3

About 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole

5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 125456274) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID125456274
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole
SMILESCCC(CC)c1[nH]ncc1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-3-6(4-2)8-7(5-13-14-8)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyHELJEFGHUKOHQH-UHFFFAOYSA-N
XLogP3.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole (CID 125456274) is 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole is CCC(CC)c1[nH]ncc1C(F)(F)F.
What is the InChIKey of 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is HELJEFGHUKOHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-3-6(4-2)8-7(5-13-14-8)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole?
5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 206.21 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 125456274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).