2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C18H18ClN5O3S — CID 135558482

IUPAC2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H18ClN5O3S/c19-11-3-1-4-12(7-11)24-16-14(9-21-24)17(26)23-18(22-16)28-10-15(25)20-8-13-5-2-6-27-13/h1,3-4,7,9,13H,2,5-6,8,10H2,(H,20,25)(H,22,23,26)
InChIKeyKCBCXCDOKNFQAS-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.15
Rot. Bonds6

About 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 135558482) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID135558482
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCC1CCCO1
InChIInChI=1S/C18H18ClN5O3S/c19-11-3-1-4-12(7-11)24-16-14(9-21-24)17(26)23-18(22-16)28-10-15(25)20-8-13-5-2-6-27-13/h1,3-4,7,9,13H,2,5-6,8,10H2,(H,20,25)(H,22,23,26)
InChIKeyKCBCXCDOKNFQAS-UHFFFAOYSA-N
XLogP2.15
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 135558482) is 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCC1CCCO1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KCBCXCDOKNFQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c19-11-3-1-4-12(7-11)24-16-14(9-21-24)17(26)23-18(22-16)28-10-15(25)20-8-13-5-2-6-27-13/h1,3-4,7,9,13H,2,5-6,8,10H2,(H,20,25)(H,22,23,26).
What are the key properties of 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 419.89 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 135558482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).