5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one

C21H20FN7O2 — CID 167062436

IUPAC5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5c(O)cccc5F)nc34)cn2)CC1
InChIInChI=1S/C21H20FN7O2/c1-27-7-9-28(10-8-27)17-6-5-13(12-23-17)19-20-15(24-25-19)11-18(31)29(26-20)21-14(22)3-2-4-16(21)30/h2-6,11-12,24,30H,7-10H2,1H3
InChIKeyMIBQISVWDPFQJQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.77
Rot. Bonds3

About 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one

5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062436) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062436
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5c(O)cccc5F)nc34)cn2)CC1
InChIInChI=1S/C21H20FN7O2/c1-27-7-9-28(10-8-27)17-6-5-13(12-23-17)19-20-15(24-25-19)11-18(31)29(26-20)21-14(22)3-2-4-16(21)30/h2-6,11-12,24,30H,7-10H2,1H3
InChIKeyMIBQISVWDPFQJQ-UHFFFAOYSA-N
XLogP1.77
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062436) is 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is CN1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5c(O)cccc5F)nc34)cn2)CC1.
What is the InChIKey of 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is MIBQISVWDPFQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-27-7-9-28(10-8-27)17-6-5-13(12-23-17)19-20-15(24-25-19)11-18(31)29(26-20)21-14(22)3-2-4-16(21)30/h2-6,11-12,24,30H,7-10H2,1H3.
What are the key properties of 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 421.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-hydroxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).