4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium

C8H11ClF3N2+ — CID 59826479

IUPAC4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
SMILESCc1c(Cl)c(C(F)(F)F)[nH][n+]1C(C)C
InChIInChI=1S/C8H10ClF3N2/c1-4(2)14-5(3)6(9)7(13-14)8(10,11)12/h4H,1-3H3/p+1
InChIKeyDPQDFPZNALERCO-UHFFFAOYSA-O
MW227.64 g/mol
LogP2.86
Rot. Bonds1

About 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium

4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium (PubChem CID 59826479) has the molecular formula C8H11ClF3N2+ and a molecular weight of 227.64 g/mol. Its IUPAC name is 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium.

Molecular Properties

Compound Name4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
PubChem CID59826479
Molecular FormulaC8H11ClF3N2+
Molecular Weight227.64 g/mol
Exact Mass227.06
IUPAC Name4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
SMILESCc1c(Cl)c(C(F)(F)F)[nH][n+]1C(C)C
InChIInChI=1S/C8H10ClF3N2/c1-4(2)14-5(3)6(9)7(13-14)8(10,11)12/h4H,1-3H3/p+1
InChIKeyDPQDFPZNALERCO-UHFFFAOYSA-O
XLogP2.86
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile
CID 7017522
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
4-Chloro-1,5-dimethyl-3-(trifluoromethyl)-1h-pyrazole
CID 14770656
4-Chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole
CID 20616026
[4-Chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
CID 59826472
3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
CID 59826474
3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
CID 59826476
4-Chloro-5-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59833740
1-[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 59833744
1-[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 59833745

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
The IUPAC name of 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium (CID 59826479) is 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium.
What is the SMILES notation for 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
The canonical SMILES for 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium is Cc1c(Cl)c(C(F)(F)F)[nH][n+]1C(C)C.
What is the InChIKey of 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
The InChIKey is DPQDFPZNALERCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10ClF3N2/c1-4(2)14-5(3)6(9)7(13-14)8(10,11)12/h4H,1-3H3/p+1.
What are the key properties of 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium has a molecular weight of 227.64 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium is sourced from PubChem (CID 59826479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).