N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide

C25H16FN7O4 — CID 135880991

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C25H16FN7O4/c1-13-10-21(28-24(36)20-11-18(34)16-4-2-3-5-19(16)37-20)33(31-13)25-29-22-17(23(35)30-25)12-27-32(22)15-8-6-14(26)7-9-15/h2-12H,1H3,(H,28,36)(H,29,30,35)
InChIKeyXOJAPFGTZFKNJT-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.10
Rot. Bonds4

About N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide (PubChem CID 135880991) has the molecular formula C25H16FN7O4 and a molecular weight of 497.45 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
PubChem CID135880991
Molecular FormulaC25H16FN7O4
Molecular Weight497.45 g/mol
Exact Mass497.12
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C25H16FN7O4/c1-13-10-21(28-24(36)20-11-18(34)16-4-2-3-5-19(16)37-20)33(31-13)25-29-22-17(23(35)30-25)12-27-32(22)15-8-6-14(26)7-9-15/h2-12H,1H3,(H,28,36)(H,29,30,35)
InChIKeyXOJAPFGTZFKNJT-UHFFFAOYSA-N
XLogP3.10
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide (CID 135880991) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide is Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
The InChIKey is XOJAPFGTZFKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN7O4/c1-13-10-21(28-24(36)20-11-18(34)16-4-2-3-5-19(16)37-20)33(31-13)25-29-22-17(23(35)30-25)12-27-32(22)15-8-6-14(26)7-9-15/h2-12H,1H3,(H,28,36)(H,29,30,35).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide has a molecular weight of 497.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 135880991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).