3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide

C19H13F2N5O2 — CID 167844255

IUPAC3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)c1cccc(C(F)F)c1
InChIInChI=1S/C19H13F2N5O2/c20-16(21)11-4-3-5-12(8-11)18(27)25-14-6-1-2-7-15(14)26-17-13(9-24-26)19(28)23-10-22-17/h1-10,16H,(H,25,27)(H,22,23,28)
InChIKeyXPLUZTJSCVQEHL-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.30
Rot. Bonds4

About 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide

3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide (PubChem CID 167844255) has the molecular formula C19H13F2N5O2 and a molecular weight of 381.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide
PubChem CID167844255
Molecular FormulaC19H13F2N5O2
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)c1cccc(C(F)F)c1
InChIInChI=1S/C19H13F2N5O2/c20-16(21)11-4-3-5-12(8-11)18(27)25-14-6-1-2-7-15(14)26-17-13(9-24-26)19(28)23-10-22-17/h1-10,16H,(H,25,27)(H,22,23,28)
InChIKeyXPLUZTJSCVQEHL-UHFFFAOYSA-N
XLogP3.30
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide
CID 137296764
N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]tricyclo[3.2.1.02,4]octane-6-carboxamide
CID 138031200
1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135408735
2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
CID 137186801
2-hydroxy-2-(3-methoxyphenyl)-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
CID 146075407
1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 175492754
N-(2,6-dimethylphenyl)-4-oxo-3H-quinazoline-6-carboxamide
CID 141277541
N-[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 175432623
3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 143937579
1-[2-[(6-nitro-1,3-benzoxazol-2-yl)methylsulfanyl]phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166783581
N-(4-oxo-3H-quinazolin-6-yl)benzamide
CID 174817735
4-propan-2-yl-N-(2-pyrazol-1-ylphenyl)benzamide
CID 47045211

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide (CID 167844255) is 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide is O=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide?
The InChIKey is XPLUZTJSCVQEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O2/c20-16(21)11-4-3-5-12(8-11)18(27)25-14-6-1-2-7-15(14)26-17-13(9-24-26)19(28)23-10-22-17/h1-10,16H,(H,25,27)(H,22,23,28).
What are the key properties of 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide?
3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide has a molecular weight of 381.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide is sourced from PubChem (CID 167844255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).