4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride

C16H17ClN4O3S — CID 135815255

IUPAC4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride
SMILESCCCc1nn(C)c2c(=O)[nH]c(Cc3ccc(S(=O)(=O)Cl)cc3)nc12
InChIInChI=1S/C16H17ClN4O3S/c1-3-4-12-14-15(21(2)20-12)16(22)19-13(18-14)9-10-5-7-11(8-6-10)25(17,23)24/h5-8H,3-4,9H2,1-2H3,(H,18,19,22)
InChIKeyCEAUSHOFUNCNHA-UHFFFAOYSA-N
MW380.86 g/mol
LogP2.13
Rot. Bonds5

About 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride

4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride (PubChem CID 135815255) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride
PubChem CID135815255
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Name4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride
SMILESCCCc1nn(C)c2c(=O)[nH]c(Cc3ccc(S(=O)(=O)Cl)cc3)nc12
InChIInChI=1S/C16H17ClN4O3S/c1-3-4-12-14-15(21(2)20-12)16(22)19-13(18-14)9-10-5-7-11(8-6-10)25(17,23)24/h5-8H,3-4,9H2,1-2H3,(H,18,19,22)
InChIKeyCEAUSHOFUNCNHA-UHFFFAOYSA-N
XLogP2.13
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride?
The IUPAC name of 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride (CID 135815255) is 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride is CCCc1nn(C)c2c(=O)[nH]c(Cc3ccc(S(=O)(=O)Cl)cc3)nc12.
What is the InChIKey of 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride?
The InChIKey is CEAUSHOFUNCNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-3-4-12-14-15(21(2)20-12)16(22)19-13(18-14)9-10-5-7-11(8-6-10)25(17,23)24/h5-8H,3-4,9H2,1-2H3,(H,18,19,22).
What are the key properties of 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride?
4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride has a molecular weight of 380.86 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]benzenesulfonyl chloride is sourced from PubChem (CID 135815255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).