1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole

C15H22F3N4+ — CID 170386321

IUPAC1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cn(CC(C)c2cc(C(F)(F)F)nn2C)[n+](C)c1
InChIInChI=1S/C15H22F3N4/c1-10(2)12-8-20(4)22(9-12)7-11(3)13-6-14(15(16,17)18)19-21(13)5/h6,8-11H,7H2,1-5H3/q+1
InChIKeyGJZYYSZKNBFRKW-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.99
Rot. Bonds4

About 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole

1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 170386321) has the molecular formula C15H22F3N4+ and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID170386321
Molecular FormulaC15H22F3N4+
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Name1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cn(CC(C)c2cc(C(F)(F)F)nn2C)[n+](C)c1
InChIInChI=1S/C15H22F3N4/c1-10(2)12-8-20(4)22(9-12)7-11(3)13-6-14(15(16,17)18)19-21(13)5/h6,8-11H,7H2,1-5H3/q+1
InChIKeyGJZYYSZKNBFRKW-UHFFFAOYSA-N
XLogP2.99
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine
CID 19614643
3-(3-(1,3-dimethyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)propan-1-amine
CID 19614685
3-[1'-ethyl-5-(trifluoromethyl)-1H,1'H-3,4'-bipyrazol-1-yl]propan-1-amine
CID 19614698
3-(1'-Methyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
CID 19622699
3-[5-(1-Ethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazolyl]propanenitrile
CID 25247419
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
CID 25247539
N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-propanamine
CID 56885551
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine
CID 72121352
3-Methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-prop-2-enylpyrazole
CID 2055171
5-Methyl-4-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-prop-2-enylpyrazole
CID 742062
1-Tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole
CID 14175134
1-ethyl-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazole
CID 800416

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole (CID 170386321) is 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole is CC(C)c1cn(CC(C)c2cc(C(F)(F)F)nn2C)[n+](C)c1.
What is the InChIKey of 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is GJZYYSZKNBFRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N4/c1-10(2)12-8-20(4)22(9-12)7-11(3)13-6-14(15(16,17)18)19-21(13)5/h6,8-11H,7H2,1-5H3/q+1.
What are the key properties of 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole?
1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 315.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170386321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).