[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile

C20H13BrFN5O2S — CID 143090058

IUPAC[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
SMILESN#CS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H13BrFN5O2S/c21-16-11-25-27-19(9-18(26-20(16)27)15-3-1-2-4-17(15)22)24-10-13-5-7-14(8-6-13)30(28,29)12-23/h1-9,11,24H,10H2
InChIKeyNXEWVEUOYMGQBC-UHFFFAOYSA-N
MW486.33 g/mol
LogP4.16
Rot. Bonds5

About [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile

[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile (PubChem CID 143090058) has the molecular formula C20H13BrFN5O2S and a molecular weight of 486.33 g/mol. Its IUPAC name is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile.

Molecular Properties

Compound Name[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
PubChem CID143090058
Molecular FormulaC20H13BrFN5O2S
Molecular Weight486.33 g/mol
Exact Mass485.00
IUPAC Name[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
SMILESN#CS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H13BrFN5O2S/c21-16-11-25-27-19(9-18(26-20(16)27)15-3-1-2-4-17(15)22)24-10-13-5-7-14(8-6-13)30(28,29)12-23/h1-9,11,24H,10H2
InChIKeyNXEWVEUOYMGQBC-UHFFFAOYSA-N
XLogP4.16
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 21068183
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,6-difluorobenzenesulfonamide
CID 21068160
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide
CID 21068292
5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 21066405
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclopentylbenzamide
CID 21066325
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
CID 21066324
3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane
CID 143440699
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-chlorobenzenesulfonamide
CID 21068263
2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354
N-[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzenesulfonamide
CID 143440804
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]naphthalene-2-sulfonamide
CID 21068357

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile?
The IUPAC name of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile (CID 143090058) is [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile.
What is the SMILES notation for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile?
The canonical SMILES for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile is N#CS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile?
The InChIKey is NXEWVEUOYMGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN5O2S/c21-16-11-25-27-19(9-18(26-20(16)27)15-3-1-2-4-17(15)22)24-10-13-5-7-14(8-6-13)30(28,29)12-23/h1-9,11,24H,10H2.
What are the key properties of [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile?
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile has a molecular weight of 486.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile is sourced from PubChem (CID 143090058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).