5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole

C9H9F3N4 — CID 91412649

IUPAC5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1Cc1ncc[nH]1
InChIInChI=1S/C9H9F3N4/c1-16-6(5-8-13-2-3-14-8)4-7(15-16)9(10,11)12/h2-4H,5H2,1H3,(H,13,14)
InChIKeyIHLFZXVGSIZJFS-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.75
Rot. Bonds2

About 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole

5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 91412649) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID91412649
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1Cc1ncc[nH]1
InChIInChI=1S/C9H9F3N4/c1-16-6(5-8-13-2-3-14-8)4-7(15-16)9(10,11)12/h2-4H,5H2,1H3,(H,13,14)
InChIKeyIHLFZXVGSIZJFS-UHFFFAOYSA-N
XLogP1.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 91412649) is 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1Cc1ncc[nH]1.
What is the InChIKey of 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is IHLFZXVGSIZJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4/c1-16-6(5-8-13-2-3-14-8)4-7(15-16)9(10,11)12/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 230.19 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 91412649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).