5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole

C11H11F3N2 — CID 162575741

IUPAC5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole
SMILESCC1CC=C(c2cn[nH]c2C(F)F)C=C1F
InChIInChI=1S/C11H11F3N2/c1-6-2-3-7(4-9(6)12)8-5-15-16-10(8)11(13)14/h3-6,11H,2H2,1H3,(H,15,16)
InChIKeyWWYUFLPTQLFNES-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.62
Rot. Bonds2

About 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole

5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole (PubChem CID 162575741) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole
PubChem CID162575741
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole
SMILESCC1CC=C(c2cn[nH]c2C(F)F)C=C1F
InChIInChI=1S/C11H11F3N2/c1-6-2-3-7(4-9(6)12)8-5-15-16-10(8)11(13)14/h3-6,11H,2H2,1H3,(H,15,16)
InChIKeyWWYUFLPTQLFNES-UHFFFAOYSA-N
XLogP3.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole?
The IUPAC name of 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole (CID 162575741) is 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole.
What is the SMILES notation for 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole?
The canonical SMILES for 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole is CC1CC=C(c2cn[nH]c2C(F)F)C=C1F.
What is the InChIKey of 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole?
The InChIKey is WWYUFLPTQLFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c1-6-2-3-7(4-9(6)12)8-5-15-16-10(8)11(13)14/h3-6,11H,2H2,1H3,(H,15,16).
What are the key properties of 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole?
5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole has a molecular weight of 228.22 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-pyrazole is sourced from PubChem (CID 162575741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).