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

C18H16FN7O3 — CID 135880957

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H16FN7O3/c1-10-7-14(21-15(27)9-29-2)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)12-5-3-11(19)4-6-12/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyFBNZMZAIECOMHM-UHFFFAOYSA-N
MW397.37 g/mol
LogP1.33
Rot. Bonds5

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

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide (PubChem CID 135880957) has the molecular formula C18H16FN7O3 and a molecular weight of 397.37 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-methoxyacetamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide
PubChem CID135880957
Molecular FormulaC18H16FN7O3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H16FN7O3/c1-10-7-14(21-15(27)9-29-2)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)12-5-3-11(19)4-6-12/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyFBNZMZAIECOMHM-UHFFFAOYSA-N
XLogP1.33
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 51.33
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-methoxyacetamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide (CID 135880957) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide.
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-methoxyacetamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide is COCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1.
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-methoxyacetamide?
The InChIKey is FBNZMZAIECOMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O3/c1-10-7-14(21-15(27)9-29-2)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)12-5-3-11(19)4-6-12/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28).
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-methoxyacetamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-methoxyacetamide has a molecular weight of 397.37 g/mol, XLogP of 1.33, 5 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-methoxyacetamide is sourced from PubChem (CID 135880957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).