4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide

C21H20BrN5O3S — CID 10074761

IUPAC4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(CO)NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H20BrN5O3S/c1-14(13-28)26-31(29,30)17-9-7-16(8-10-17)24-20-11-19(15-5-3-2-4-6-15)25-21-18(22)12-23-27(20)21/h2-12,14,24,26,28H,13H2,1H3
InChIKeyIYNIWNLMSGECAE-UHFFFAOYSA-N
MW502.39 g/mol
LogP3.56
Rot. Bonds7

About 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide (PubChem CID 10074761) has the molecular formula C21H20BrN5O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide
PubChem CID10074761
Molecular FormulaC21H20BrN5O3S
Molecular Weight502.39 g/mol
Exact Mass501.05
IUPAC Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(CO)NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H20BrN5O3S/c1-14(13-28)26-31(29,30)17-9-7-16(8-10-17)24-20-11-19(15-5-3-2-4-6-15)25-21-18(22)12-23-27(20)21/h2-12,14,24,26,28H,13H2,1H3
InChIKeyIYNIWNLMSGECAE-UHFFFAOYSA-N
XLogP3.56
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide (CID 10074761) is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide is CC(CO)NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
The InChIKey is IYNIWNLMSGECAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3S/c1-14(13-28)26-31(29,30)17-9-7-16(8-10-17)24-20-11-19(15-5-3-2-4-6-15)25-21-18(22)12-23-27(20)21/h2-12,14,24,26,28H,13H2,1H3.
What are the key properties of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide has a molecular weight of 502.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(1-hydroxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 10074761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).