1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole

C11H14F2N4 — CID 165170504

IUPAC1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole
SMILESCc1cc(-c2cnc[nH]2)n(CCCC(F)F)n1
InChIInChI=1S/C11H14F2N4/c1-8-5-10(9-6-14-7-15-9)17(16-8)4-2-3-11(12)13/h5-7,11H,2-4H2,1H3,(H,14,15)
InChIKeyMLKKOHTUIUNRAS-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.63
Rot. Bonds5

About 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole

1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole (PubChem CID 165170504) has the molecular formula C11H14F2N4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole.

Molecular Properties

Compound Name1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole
PubChem CID165170504
Molecular FormulaC11H14F2N4
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole
SMILESCc1cc(-c2cnc[nH]2)n(CCCC(F)F)n1
InChIInChI=1S/C11H14F2N4/c1-8-5-10(9-6-14-7-15-9)17(16-8)4-2-3-11(12)13/h5-7,11H,2-4H2,1H3,(H,14,15)
InChIKeyMLKKOHTUIUNRAS-UHFFFAOYSA-N
XLogP2.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole?
The IUPAC name of 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole (CID 165170504) is 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole.
What is the SMILES notation for 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole?
The canonical SMILES for 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole is Cc1cc(-c2cnc[nH]2)n(CCCC(F)F)n1.
What is the InChIKey of 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole?
The InChIKey is MLKKOHTUIUNRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4/c1-8-5-10(9-6-14-7-15-9)17(16-8)4-2-3-11(12)13/h5-7,11H,2-4H2,1H3,(H,14,15).
What are the key properties of 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole?
1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole has a molecular weight of 240.26 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobutyl)-5-(1H-imidazol-5-yl)-3-methylpyrazole is sourced from PubChem (CID 165170504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).