1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine

C20H31FN4O2S — CID 71912427

IUPAC1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine
SMILESCCCCCN(C)c1ccc(F)cc1CNc1ccn(CCS(=O)(=O)CC)n1
InChIInChI=1S/C20H31FN4O2S/c1-4-6-7-11-24(3)19-9-8-18(21)15-17(19)16-22-20-10-12-25(23-20)13-14-28(26,27)5-2/h8-10,12,15H,4-7,11,13-14,16H2,1-3H3,(H,22,23)
InChIKeyNXIYPUWHOMLANM-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.70
Rot. Bonds12

About 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine

1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine (PubChem CID 71912427) has the molecular formula C20H31FN4O2S and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine
PubChem CID71912427
Molecular FormulaC20H31FN4O2S
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine
SMILESCCCCCN(C)c1ccc(F)cc1CNc1ccn(CCS(=O)(=O)CC)n1
InChIInChI=1S/C20H31FN4O2S/c1-4-6-7-11-24(3)19-9-8-18(21)15-17(19)16-22-20-10-12-25(23-20)13-14-28(26,27)5-2/h8-10,12,15H,4-7,11,13-14,16H2,1-3H3,(H,22,23)
InChIKeyNXIYPUWHOMLANM-UHFFFAOYSA-N
XLogP3.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine?
The IUPAC name of 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine (CID 71912427) is 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine is CCCCCN(C)c1ccc(F)cc1CNc1ccn(CCS(=O)(=O)CC)n1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine?
The InChIKey is NXIYPUWHOMLANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2S/c1-4-6-7-11-24(3)19-9-8-18(21)15-17(19)16-22-20-10-12-25(23-20)13-14-28(26,27)5-2/h8-10,12,15H,4-7,11,13-14,16H2,1-3H3,(H,22,23).
What are the key properties of 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine?
1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine has a molecular weight of 410.56 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-N-[[5-fluoro-2-[methyl(pentyl)amino]phenyl]methyl]pyrazol-3-amine is sourced from PubChem (CID 71912427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).