2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide

C19H13ClFN5O2 — CID 16804172

IUPAC2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)c4c(F)cccc4Cl)cnc32)cc1
InChIInChI=1S/C19H13ClFN5O2/c1-11-5-7-12(8-6-11)26-17-13(9-23-26)19(28)25(10-22-17)24-18(27)16-14(20)3-2-4-15(16)21/h2-10H,1H3,(H,24,27)
InChIKeyYKECDWOUOFFSJU-UHFFFAOYSA-N
MW397.80 g/mol
LogP3.07
Rot. Bonds3

About 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide

2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide (PubChem CID 16804172) has the molecular formula C19H13ClFN5O2 and a molecular weight of 397.80 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
PubChem CID16804172
Molecular FormulaC19H13ClFN5O2
Molecular Weight397.80 g/mol
Exact Mass397.07
IUPAC Name2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)c4c(F)cccc4Cl)cnc32)cc1
InChIInChI=1S/C19H13ClFN5O2/c1-11-5-7-12(8-6-11)26-17-13(9-23-26)19(28)25(10-22-17)24-18(27)16-14(20)3-2-4-15(16)21/h2-10H,1H3,(H,24,27)
InChIKeyYKECDWOUOFFSJU-UHFFFAOYSA-N
XLogP3.07
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.80
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804100
2,5-dichloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804171
2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804165
N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 18586689
2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide
CID 16804179
2,4-dichloro-N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811162
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 42525032
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811190
4-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804090
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]naphthalene-1-carboxamide
CID 16811207
2-(2-fluorophenoxy)-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 16832691
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-(3-methylphenyl)acetamide
CID 16811181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide (CID 16804172) is 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide is Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4c(F)cccc4Cl)cnc32)cc1.
What is the InChIKey of 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
The InChIKey is YKECDWOUOFFSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O2/c1-11-5-7-12(8-6-11)26-17-13(9-23-26)19(28)25(10-22-17)24-18(27)16-14(20)3-2-4-15(16)21/h2-10H,1H3,(H,24,27).
What are the key properties of 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide?
2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide has a molecular weight of 397.80 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 16804172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).