N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride

C13H19ClF3N5 — CID 126965188

IUPACN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride
SMILESCC(C)n1ccc(CNCc2cn(C)nc2C(F)(F)F)n1.Cl
InChIInChI=1S/C13H18F3N5.ClH/c1-9(2)21-5-4-11(18-21)7-17-6-10-8-20(3)19-12(10)13(14,15)16;/h4-5,8-9,17H,6-7H2,1-3H3;1H
InChIKeyHJWNCGNLMJDGPZ-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.93
Rot. Bonds5

About N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride

N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride (PubChem CID 126965188) has the molecular formula C13H19ClF3N5 and a molecular weight of 337.78 g/mol. Its IUPAC name is N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride
PubChem CID126965188
Molecular FormulaC13H19ClF3N5
Molecular Weight337.78 g/mol
Exact Mass337.13
IUPAC NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride
SMILESCC(C)n1ccc(CNCc2cn(C)nc2C(F)(F)F)n1.Cl
InChIInChI=1S/C13H18F3N5.ClH/c1-9(2)21-5-4-11(18-21)7-17-6-10-8-20(3)19-12(10)13(14,15)16;/h4-5,8-9,17H,6-7H2,1-3H3;1H
InChIKeyHJWNCGNLMJDGPZ-UHFFFAOYSA-N
XLogP2.93
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 122167904
1-(2,4-difluorophenyl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]methanamine
CID 64687357
2,2-difluoro-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]propan-1-ol
CID 106176024
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-propan-2-ylpyrazol-3-amine
CID 122167928
1-(1-ethylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine;hydrochloride
CID 126965103
1-methyl-4-(2-methylpropyl)-3-(trifluoromethyl)pyrazole
CID 146626732
N-[(1-methylpyrrol-2-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 122168776
1,4-dimethyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-3-amine;hydrochloride
CID 126965310
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 122169111
2-(methylamino)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide;hydrochloride
CID 120705294
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126963870
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol
CID 83675743

Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride?
The IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride (CID 126965188) is N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride is CC(C)n1ccc(CNCc2cn(C)nc2C(F)(F)F)n1.Cl.
What is the InChIKey of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride?
The InChIKey is HJWNCGNLMJDGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5.ClH/c1-9(2)21-5-4-11(18-21)7-17-6-10-8-20(3)19-12(10)13(14,15)16;/h4-5,8-9,17H,6-7H2,1-3H3;1H.
What are the key properties of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride?
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride has a molecular weight of 337.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 126965188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).