3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

C10H13ClN4O — CID 90879965

IUPAC3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1c(Cl)nc2c(C(C)(C)C)[nH]nc2c1=O
InChIInChI=1S/C10H13ClN4O/c1-10(2,3)7-5-6(13-14-7)8(16)15(4)9(11)12-5/h1-4H3,(H,13,14)
InChIKeyATRXIROIYUALCW-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.61
Rot. Bonds

About 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 90879965) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID90879965
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1c(Cl)nc2c(C(C)(C)C)[nH]nc2c1=O
InChIInChI=1S/C10H13ClN4O/c1-10(2,3)7-5-6(13-14-7)8(16)15(4)9(11)12-5/h1-4H3,(H,13,14)
InChIKeyATRXIROIYUALCW-UHFFFAOYSA-N
XLogP1.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-(2-chloroethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 136657255
2-chloro-1,9-dimethylpurin-6-one
CID 127263212
2,5-dichloro-8-iodo-3-methylquinazolin-4-one
CID 170754008
6-methyl-3,5-dipropyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
CID 90865413
2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 138958438
3,7-ditert-butyl-2H-pyrazolo[4,3-d]pyrimidine
CID 176799670
2,7-dichloro-3,5-dimethylquinazolin-4-one
CID 114693280
2-chloro-1-methyl-8-phenyl-7H-purin-6-one
CID 10587463
3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
CID 153432641
5-tert-butyl-1H-pyrazole-3,4-diamine
CID 23298694
2-chloro-5-iodo-3-methylpyrimidin-4-one
CID 135316029
3-tert-butyl-5-chloro-1H-pyridazin-6-one
CID 117106930

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (CID 90879965) is 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is Cn1c(Cl)nc2c(C(C)(C)C)[nH]nc2c1=O.
What is the InChIKey of 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is ATRXIROIYUALCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-10(2,3)7-5-6(13-14-7)8(16)15(4)9(11)12-5/h1-4H3,(H,13,14).
What are the key properties of 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 240.69 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 90879965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).