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

C24H20FN7O3 — CID 135880979

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H20FN7O3/c1-14-11-20(27-21(33)12-15-3-9-18(35-2)10-4-15)32(30-14)24-28-22-19(23(34)29-24)13-26-31(22)17-7-5-16(25)6-8-17/h3-11,13H,12H2,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyDWLGGTOWOUVUNB-UHFFFAOYSA-N
MW473.47 g/mol
LogP2.93
Rot. Bonds6

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

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 135880979) has the molecular formula C24H20FN7O3 and a molecular weight of 473.47 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]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID135880979
Molecular FormulaC24H20FN7O3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H20FN7O3/c1-14-11-20(27-21(33)12-15-3-9-18(35-2)10-4-15)32(30-14)24-28-22-19(23(34)29-24)13-26-31(22)17-7-5-16(25)6-8-17/h3-11,13H,12H2,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyDWLGGTOWOUVUNB-UHFFFAOYSA-N
XLogP2.93
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide (CID 135880979) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide.
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]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is DWLGGTOWOUVUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O3/c1-14-11-20(27-21(33)12-15-3-9-18(35-2)10-4-15)32(30-14)24-28-22-19(23(34)29-24)13-26-31(22)17-7-5-16(25)6-8-17/h3-11,13H,12H2,1-2H3,(H,27,33)(H,28,29,34).
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]-2-(4-methoxyphenyl)acetamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 473.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135880979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).