1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride

C16H16ClFN4O2S — CID 68747712

IUPAC1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2F)n1.Cl
InChIInChI=1S/C16H15FN4O2S.ClH/c1-18-11-12-10-15(24(22,23)13-6-3-2-4-7-13)21(20-12)14-8-5-9-19-16(14)17;/h2-10,18H,11H2,1H3;1H
InChIKeyVPXFGZYLLCSISX-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.38
Rot. Bonds5

About 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride

1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 68747712) has the molecular formula C16H16ClFN4O2S and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID68747712
Molecular FormulaC16H16ClFN4O2S
Molecular Weight382.85 g/mol
Exact Mass382.07
IUPAC Name1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2F)n1.Cl
InChIInChI=1S/C16H15FN4O2S.ClH/c1-18-11-12-10-15(24(22,23)13-6-3-2-4-7-13)21(20-12)14-8-5-9-19-16(14)17;/h2-10,18H,11H2,1H3;1H
InChIKeyVPXFGZYLLCSISX-UHFFFAOYSA-N
XLogP2.38
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride (CID 68747712) is 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2F)n1.Cl.
What is the InChIKey of 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is VPXFGZYLLCSISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S.ClH/c1-18-11-12-10-15(24(22,23)13-6-3-2-4-7-13)21(20-12)14-8-5-9-19-16(14)17;/h2-10,18H,11H2,1H3;1H.
What are the key properties of 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 382.85 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 68747712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).