1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride

C17H18Cl2N4O2S — CID 68924833

IUPAC1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(S(=O)(=O)c2cccc(C)n2)n(-c2ccccc2Cl)n1.Cl
InChIInChI=1S/C17H17ClN4O2S.ClH/c1-12-6-5-9-16(20-12)25(23,24)17-10-13(11-19-2)21-22(17)15-8-4-3-7-14(15)18;/h3-10,19H,11H2,1-2H3;1H
InChIKeyXDTSWETUBPTDMG-UHFFFAOYSA-N
MW413.33 g/mol
LogP3.20
Rot. Bonds5

About 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 68924833) has the molecular formula C17H18Cl2N4O2S and a molecular weight of 413.33 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID68924833
Molecular FormulaC17H18Cl2N4O2S
Molecular Weight413.33 g/mol
Exact Mass412.05
IUPAC Name1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(S(=O)(=O)c2cccc(C)n2)n(-c2ccccc2Cl)n1.Cl
InChIInChI=1S/C17H17ClN4O2S.ClH/c1-12-6-5-9-16(20-12)25(23,24)17-10-13(11-19-2)21-22(17)15-8-4-3-7-14(15)18;/h3-10,19H,11H2,1-2H3;1H
InChIKeyXDTSWETUBPTDMG-UHFFFAOYSA-N
XLogP3.20
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2-chlorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 25234877
[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
CID 68919480
but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68924916
1-[5-(3-methoxyphenyl)sulfonyl-1-(2-methylphenyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68750520
1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68747712
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
CID 68748460
1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 25234875
2-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]ethylcarbamic acid
CID 68922594
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68750387
[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68753024
3-chloro-1-(2-chlorophenyl)-5-methylpyrazole
CID 59022592
[1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
CID 68748178

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride (CID 68924833) is 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cc(S(=O)(=O)c2cccc(C)n2)n(-c2ccccc2Cl)n1.Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is XDTSWETUBPTDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S.ClH/c1-12-6-5-9-16(20-12)25(23,24)17-10-13(11-19-2)21-22(17)15-8-4-3-7-14(15)18;/h3-10,19H,11H2,1-2H3;1H.
What are the key properties of 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 413.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 68924833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).