5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole

C11H11F3N2 — CID 67837508

IUPAC5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole
SMILESCC1(c2ccn[nH]2)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C11H11F3N2/c1-10(9-4-6-15-16-9)5-2-3-8(7-10)11(12,13)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyMOALPCURGKLTMX-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.12
Rot. Bonds1

About 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole

5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole (PubChem CID 67837508) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole
PubChem CID67837508
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole
SMILESCC1(c2ccn[nH]2)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C11H11F3N2/c1-10(9-4-6-15-16-9)5-2-3-8(7-10)11(12,13)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyMOALPCURGKLTMX-UHFFFAOYSA-N
XLogP3.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(1-methylcyclopropyl)-1H-pyrazole;hydrochloride
CID 86775699
5-(3-methyloxetan-3-yl)-1H-pyrazole
CID 118194967
1-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 141206326
1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 87865240
5-(trifluoromethyl)-1H-pyrazole;hydrochloride
CID 142631997
[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride
CID 140504272
2,5-dimethyl-2-(1H-pyrazol-5-yl)-1,4-oxazine
CID 174719068
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid
CID 174883395
5-(1-adamantyl)-1H-pyrazole
CID 503298
6-methyl-4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 155072377
5-[bromo(difluoro)methyl]-1H-pyrazole
CID 125448985
7-(1H-pyrazol-5-yl)bicyclo[4.1.0]heptan-7-ol
CID 79332001

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole?
The IUPAC name of 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole (CID 67837508) is 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole.
What is the SMILES notation for 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole?
The canonical SMILES for 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole is CC1(c2ccn[nH]2)C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole?
The InChIKey is MOALPCURGKLTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c1-10(9-4-6-15-16-9)5-2-3-8(7-10)11(12,13)14/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole?
5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole has a molecular weight of 228.22 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-pyrazole is sourced from PubChem (CID 67837508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).