2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide

C17H13ClFN7O2 — CID 75119337

IUPAC2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)n(C2=NC(=O)C3C=NN(C)C3=N2)n1
InChIInChI=1S/C17H13ClFN7O2/c1-8-5-13(21-15(27)10-4-3-9(19)6-12(10)18)26(24-8)17-22-14-11(16(28)23-17)7-20-25(14)2/h3-7,11H,1-2H3,(H,21,27)
InChIKeyLKLHNFSYCWUOAZ-UHFFFAOYSA-N
MW401.79 g/mol
LogP1.93
Rot. Bonds2

About 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide

2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (PubChem CID 75119337) has the molecular formula C17H13ClFN7O2 and a molecular weight of 401.79 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
PubChem CID75119337
Molecular FormulaC17H13ClFN7O2
Molecular Weight401.79 g/mol
Exact Mass401.08
IUPAC Name2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)n(C2=NC(=O)C3C=NN(C)C3=N2)n1
InChIInChI=1S/C17H13ClFN7O2/c1-8-5-13(21-15(27)10-4-3-9(19)6-12(10)18)26(24-8)17-22-14-11(16(28)23-17)7-20-25(14)2/h3-7,11H,1-2H3,(H,21,27)
InChIKeyLKLHNFSYCWUOAZ-UHFFFAOYSA-N
XLogP1.93
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119269
4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119272
3-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119271
2-chloro-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-fluorobenzamide
CID 55377398
3,4-diethoxy-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119265
4-(diethylsulfamoyl)-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119319
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 75119431
N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 74415597
4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 75119244
N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 74776677
2-chloro-4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46088054
2-chloro-4-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 139009806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (CID 75119337) is 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)n(C2=NC(=O)C3C=NN(C)C3=N2)n1.
What is the InChIKey of 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The InChIKey is LKLHNFSYCWUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN7O2/c1-8-5-13(21-15(27)10-4-3-9(19)6-12(10)18)26(24-8)17-22-14-11(16(28)23-17)7-20-25(14)2/h3-7,11H,1-2H3,(H,21,27).
What are the key properties of 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide has a molecular weight of 401.79 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 75119337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).