[3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine

C17H15BrFN3O2S — CID 170765757

IUPAC[3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine
SMILESCS(=O)(=O)c1cc(Br)ccc1-n1cc(-c2cc(F)cc(CN)c2)cn1
InChIInChI=1S/C17H15BrFN3O2S/c1-25(23,24)17-7-14(18)2-3-16(17)22-10-13(9-21-22)12-4-11(8-20)5-15(19)6-12/h2-7,9-10H,8,20H2,1H3
InChIKeyQBYPOAUXAZXYEN-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.30
Rot. Bonds4

About [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine

[3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine (PubChem CID 170765757) has the molecular formula C17H15BrFN3O2S and a molecular weight of 424.30 g/mol. Its IUPAC name is [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine
PubChem CID170765757
Molecular FormulaC17H15BrFN3O2S
Molecular Weight424.30 g/mol
Exact Mass423.01
IUPAC Name[3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine
SMILESCS(=O)(=O)c1cc(Br)ccc1-n1cc(-c2cc(F)cc(CN)c2)cn1
InChIInChI=1S/C17H15BrFN3O2S/c1-25(23,24)17-7-14(18)2-3-16(17)22-10-13(9-21-22)12-4-11(8-20)5-15(19)6-12/h2-7,9-10H,8,20H2,1H3
InChIKeyQBYPOAUXAZXYEN-UHFFFAOYSA-N
XLogP3.30
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-fluoro-5-[1-(1-methylpyrazol-4-yl)pyrazol-4-yl]phenyl]methanamine
CID 170765723
[3-(1-cyclopropylpyrazol-4-yl)-5-fluorophenyl]methanamine
CID 139327240
tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate
CID 170765514
tert-butyl N-[[3-fluoro-5-[1-(3-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate
CID 170765792
[3-(4-bromopyrazol-1-yl)-4-fluorophenyl]methanamine
CID 84712527
[5-fluoro-2-(4-phenylpyrazol-1-yl)phenyl]methanamine
CID 62771688
1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole
CID 104508555
[3-fluoro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 172840672
[3-fluoro-5-(4-methylpyrazol-1-yl)phenyl]methanamine
CID 102814406
[6-(4-methylsulfonylpyrazol-1-yl)-3-pyridinyl]methanamine
CID 165472914
2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide
CID 174942864
2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile
CID 114895168

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine?
The IUPAC name of [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine (CID 170765757) is [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine.
What is the SMILES notation for [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine?
The canonical SMILES for [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine is CS(=O)(=O)c1cc(Br)ccc1-n1cc(-c2cc(F)cc(CN)c2)cn1.
What is the InChIKey of [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine?
The InChIKey is QBYPOAUXAZXYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2S/c1-25(23,24)17-7-14(18)2-3-16(17)22-10-13(9-21-22)12-4-11(8-20)5-15(19)6-12/h2-7,9-10H,8,20H2,1H3.
What are the key properties of [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine?
[3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine has a molecular weight of 424.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine is sourced from PubChem (CID 170765757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).