1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine

C17H15F2N3O2S — CID 68748458

IUPAC1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1
InChIInChI=1S/C17H15F2N3O2S/c1-20-11-12-10-16(25(23,24)13-6-3-2-4-7-13)22(21-12)17-14(18)8-5-9-15(17)19/h2-10,20H,11H2,1H3
InChIKeyKKWDMZIFUJDSCY-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.70
Rot. Bonds5

About 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine

1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 68748458) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID68748458
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1
InChIInChI=1S/C17H15F2N3O2S/c1-20-11-12-10-16(25(23,24)13-6-3-2-4-7-13)22(21-12)17-14(18)8-5-9-15(17)19/h2-10,20H,11H2,1H3
InChIKeyKKWDMZIFUJDSCY-UHFFFAOYSA-N
XLogP2.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine (CID 68748458) is 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1.
What is the InChIKey of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is KKWDMZIFUJDSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-20-11-12-10-16(25(23,24)13-6-3-2-4-7-13)22(21-12)17-14(18)8-5-9-15(17)19/h2-10,20H,11H2,1H3.
What are the key properties of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 363.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 68748458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).