N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide

C21H19ClN4O3S — CID 130192882

IUPACN-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-3-30(28,29)25-17-10-6-14(7-11-17)18-12-19(27)26-21(23-18)20(13(2)24-26)15-4-8-16(22)9-5-15/h4-12,24-25H,3H2,1-2H3
InChIKeyRKCQYCLYDIHPQA-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.08
Rot. Bonds5

About N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide

N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide (PubChem CID 130192882) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide
PubChem CID130192882
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC NameN-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-3-30(28,29)25-17-10-6-14(7-11-17)18-12-19(27)26-21(23-18)20(13(2)24-26)15-4-8-16(22)9-5-15/h4-12,24-25H,3H2,1-2H3
InChIKeyRKCQYCLYDIHPQA-UHFFFAOYSA-N
XLogP4.08
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide (CID 130192882) is N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C)c(-c4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide?
The InChIKey is RKCQYCLYDIHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-3-30(28,29)25-17-10-6-14(7-11-17)18-12-19(27)26-21(23-18)20(13(2)24-26)15-4-8-16(22)9-5-15/h4-12,24-25H,3H2,1-2H3.
What are the key properties of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide?
N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide has a molecular weight of 442.93 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 130192882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).