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

C17H13F2N7O2 — CID 136604674

IUPAC3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C17H13F2N7O2/c1-8-5-13(21-15(27)9-3-4-11(18)12(19)6-9)26(24-8)17-22-14-10(16(28)23-17)7-20-25(14)2/h3-7H,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyZLCNOFZLNDNWEH-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.68
Rot. Bonds3

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

3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (PubChem CID 136604674) has the molecular formula C17H13F2N7O2 and a molecular weight of 385.33 g/mol. Its IUPAC name is 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
PubChem CID136604674
Molecular FormulaC17H13F2N7O2
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Name3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C17H13F2N7O2/c1-8-5-13(21-15(27)9-3-4-11(18)12(19)6-9)26(24-8)17-22-14-10(16(28)23-17)7-20-25(14)2/h3-7H,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyZLCNOFZLNDNWEH-UHFFFAOYSA-N
XLogP1.68
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-difluoro-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]benzamide
CID 135908820
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-2-carboxamide
CID 136604596
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604664
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 136604594
4-ethoxy-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604567
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604647
3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide
CID 136604558
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604602

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide (CID 136604674) is 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1.
What is the InChIKey of 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
The InChIKey is ZLCNOFZLNDNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N7O2/c1-8-5-13(21-15(27)9-3-4-11(18)12(19)6-9)26(24-8)17-22-14-10(16(28)23-17)7-20-25(14)2/h3-7H,1-2H3,(H,21,27)(H,22,23,28).
What are the key properties of 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide?
3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide has a molecular weight of 385.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 136604674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).