2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile

C18H14FN7O2 — CID 167062582

IUPAC2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile
SMILESCOc1cccc(F)c1-n1nc2c(-c3cnn(C(C)C#N)c3)n[nH]c2cc1=O
InChIInChI=1S/C18H14FN7O2/c1-10(7-20)25-9-11(8-21-25)16-17-13(22-23-16)6-15(27)26(24-17)18-12(19)4-3-5-14(18)28-2/h3-6,8-10,22H,1-2H3
InChIKeyXLYNQBNKFKPHAQ-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.20
Rot. Bonds4

About 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile

2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 167062582) has the molecular formula C18H14FN7O2 and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID167062582
Molecular FormulaC18H14FN7O2
Molecular Weight379.36 g/mol
Exact Mass379.12
IUPAC Name2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile
SMILESCOc1cccc(F)c1-n1nc2c(-c3cnn(C(C)C#N)c3)n[nH]c2cc1=O
InChIInChI=1S/C18H14FN7O2/c1-10(7-20)25-9-11(8-21-25)16-17-13(22-23-16)6-15(27)26(24-17)18-12(19)4-3-5-14(18)28-2/h3-6,8-10,22H,1-2H3
InChIKeyXLYNQBNKFKPHAQ-UHFFFAOYSA-N
XLogP2.20
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile (CID 167062582) is 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile is COc1cccc(F)c1-n1nc2c(-c3cnn(C(C)C#N)c3)n[nH]c2cc1=O.
What is the InChIKey of 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is XLYNQBNKFKPHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O2/c1-10(7-20)25-9-11(8-21-25)16-17-13(22-23-16)6-15(27)26(24-17)18-12(19)4-3-5-14(18)28-2/h3-6,8-10,22H,1-2H3.
What are the key properties of 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile?
2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 379.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 167062582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).