2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H15ClN6O3S — CID 4052814

IUPAC2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C18H15ClN6O3S/c1-9-3-4-11(6-13(9)19)25-17(27)12-7-20-23-16(12)22-18(25)29-8-15(26)21-14-5-10(2)28-24-14/h3-7H,8H2,1-2H3,(H,20,23)(H,21,24,26)
InChIKeyLBNRILZCRXJXSY-UHFFFAOYSA-N
MW430.88 g/mol
LogP3.10
Rot. Bonds5

About 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 4052814) has the molecular formula C18H15ClN6O3S and a molecular weight of 430.88 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID4052814
Molecular FormulaC18H15ClN6O3S
Molecular Weight430.88 g/mol
Exact Mass430.06
IUPAC Name2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C18H15ClN6O3S/c1-9-3-4-11(6-13(9)19)25-17(27)12-7-20-23-16(12)22-18(25)29-8-15(26)21-14-5-10(2)28-24-14/h3-7H,8H2,1-2H3,(H,20,23)(H,21,24,26)
InChIKeyLBNRILZCRXJXSY-UHFFFAOYSA-N
XLogP3.10
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831501
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 46857402
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 5043409
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
N-(4-chlorophenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4073559
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
5-(3,4-dimethylphenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4128020

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 4052814) is 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(C)c(Cl)c2)no1.
What is the InChIKey of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is LBNRILZCRXJXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3S/c1-9-3-4-11(6-13(9)19)25-17(27)12-7-20-23-16(12)22-18(25)29-8-15(26)21-14-5-10(2)28-24-14/h3-7H,8H2,1-2H3,(H,20,23)(H,21,24,26).
What are the key properties of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 430.88 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 4052814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).