3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C18H14ClN5O3S — CID 23655076

IUPAC3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCc1nc2c(cnn2-c2cccc(S(N)(=O)=O)c2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-7-5-12(19)6-8-13)10-21-24(17)14-3-2-4-15(9-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27)
InChIKeyRHDZEQUJMAHFRP-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.18
Rot. Bonds3

About 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 23655076) has the molecular formula C18H14ClN5O3S and a molecular weight of 415.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID23655076
Molecular FormulaC18H14ClN5O3S
Molecular Weight415.86 g/mol
Exact Mass415.05
IUPAC Name3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCc1nc2c(cnn2-c2cccc(S(N)(=O)=O)c2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-7-5-12(19)6-8-13)10-21-24(17)14-3-2-4-15(9-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27)
InChIKeyRHDZEQUJMAHFRP-UHFFFAOYSA-N
XLogP2.18
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-(4-Chlorophenyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 44442431
5-(4-chlorophenyl)-6-methyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 692972
5-butyl-1-(4-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3241247
5-(4-chloro-3-fluorophenyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442422
5-(4-chlorophenyl)-6-methyl-1-o-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442428
5-(4-chlorophenyl)-6-methyl-1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442429
1-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442430
1-(2-chlorophenyl)-5-[(4-methylphenyl)sulfonylamino]-N-pentan-3-ylpyrazole-4-carboxamide
CID 57401680
1-(4-Chlorophenyl)-5-(3-ethylphenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 15990635
1-(4-Chlorophenyl)-5-(3-methylbutyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3240673
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 4298453
1,5-bis(4-chlorophenyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442432

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 23655076) is 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is Cc1nc2c(cnn2-c2cccc(S(N)(=O)=O)c2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is RHDZEQUJMAHFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-7-5-12(19)6-8-13)10-21-24(17)14-3-2-4-15(9-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27).
What are the key properties of 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 415.86 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 23655076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).