1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride

C12H17ClF3N5 — CID 126966474

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
SMILESCc1nn(C)c(F)c1CNCc1ccn(CC(F)F)n1.Cl
InChIInChI=1S/C12H16F3N5.ClH/c1-8-10(12(15)19(2)17-8)6-16-5-9-3-4-20(18-9)7-11(13)14;/h3-4,11,16H,5-7H2,1-2H3;1H
InChIKeyISJLWEHLWBAHLT-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.04
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride (PubChem CID 126966474) has the molecular formula C12H17ClF3N5 and a molecular weight of 323.75 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
PubChem CID126966474
Molecular FormulaC12H17ClF3N5
Molecular Weight323.75 g/mol
Exact Mass323.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
SMILESCc1nn(C)c(F)c1CNCc1ccn(CC(F)F)n1.Cl
InChIInChI=1S/C12H16F3N5.ClH/c1-8-10(12(15)19(2)17-8)6-16-5-9-3-4-20(18-9)7-11(13)14;/h3-4,11,16H,5-7H2,1-2H3;1H
InChIKeyISJLWEHLWBAHLT-UHFFFAOYSA-N
XLogP2.04
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 122169111
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126963870
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 122168966
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 122165886
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-1-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanamine
CID 122169118
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride
CID 126967715
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine
CID 122168263
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 122168476
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride
CID 126967207
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(1-propylpyrazol-3-yl)methanamine
CID 122167663
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-fluoroethyl)pyrazol-4-yl]methanamine;hydrochloride
CID 126966351
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-methylpropyl)pyrazol-3-yl]methanamine
CID 122166657

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride (CID 126966474) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride is Cc1nn(C)c(F)c1CNCc1ccn(CC(F)F)n1.Cl.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
The InChIKey is ISJLWEHLWBAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5.ClH/c1-8-10(12(15)19(2)17-8)6-16-5-9-3-4-20(18-9)7-11(13)14;/h3-4,11,16H,5-7H2,1-2H3;1H.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride has a molecular weight of 323.75 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 126966474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).