[4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine

C11H18ClF3N3+ — CID 59826472

IUPAC[4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
SMILESCC(C)n1c(CN)c(Cl)c(C(F)(F)F)[n+]1C(C)C
InChIInChI=1S/C11H18ClF3N3/c1-6(2)17-8(5-16)9(12)10(11(13,14)15)18(17)7(3)4/h6-7H,5,16H2,1-4H3/q+1
InChIKeyAFLFBZLPIBUTSC-UHFFFAOYSA-N
MW284.73 g/mol
LogP3.07
Rot. Bonds3

About [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine

[4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine (PubChem CID 59826472) has the molecular formula C11H18ClF3N3+ and a molecular weight of 284.73 g/mol. Its IUPAC name is [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine.

Molecular Properties

Compound Name[4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
PubChem CID59826472
Molecular FormulaC11H18ClF3N3+
Molecular Weight284.73 g/mol
Exact Mass284.11
IUPAC Name[4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
SMILESCC(C)n1c(CN)c(Cl)c(C(F)(F)F)[n+]1C(C)C
InChIInChI=1S/C11H18ClF3N3/c1-6(2)17-8(5-16)9(12)10(11(13,14)15)18(17)7(3)4/h6-7H,5,16H2,1-4H3/q+1
InChIKeyAFLFBZLPIBUTSC-UHFFFAOYSA-N
XLogP3.07
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride
CID 16192641
N-(butan-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3124864
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine hydrochloride
CID 90484320
(4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine hydrochloride
CID 137964091
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylpropanamide
CID 4770957
4-Chloro-1,5-dimethyl-3-(trifluoromethyl)-1h-pyrazole
CID 14770656
4-Chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole
CID 20616026
3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
CID 59826474
4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
CID 59826479

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine?
The IUPAC name of [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine (CID 59826472) is [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine.
What is the SMILES notation for [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine?
The canonical SMILES for [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine is CC(C)n1c(CN)c(Cl)c(C(F)(F)F)[n+]1C(C)C.
What is the InChIKey of [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine?
The InChIKey is AFLFBZLPIBUTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF3N3/c1-6(2)17-8(5-16)9(12)10(11(13,14)15)18(17)7(3)4/h6-7H,5,16H2,1-4H3/q+1.
What are the key properties of [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine?
[4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine has a molecular weight of 284.73 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine is sourced from PubChem (CID 59826472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).