6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one

C19H17N7O — CID 127025840

IUPAC6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncccn4)c3)n2)cn1
InChIInChI=1S/C19H17N7O/c1-25-13-15(11-22-25)17-6-7-18(27)26(24-17)12-14-4-2-5-16(10-14)23-19-20-8-3-9-21-19/h2-11,13H,12H2,1H3,(H,20,21,23)
InChIKeyYQANMBGICJVOQZ-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.23
Rot. Bonds5

About 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one

6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one (PubChem CID 127025840) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one
PubChem CID127025840
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncccn4)c3)n2)cn1
InChIInChI=1S/C19H17N7O/c1-25-13-15(11-22-25)17-6-7-18(27)26(24-17)12-14-4-2-5-16(10-14)23-19-20-8-3-9-21-19/h2-11,13H,12H2,1H3,(H,20,21,23)
InChIKeyYQANMBGICJVOQZ-UHFFFAOYSA-N
XLogP2.23
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one (CID 127025840) is 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one is Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncccn4)c3)n2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one?
The InChIKey is YQANMBGICJVOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-25-13-15(11-22-25)17-6-7-18(27)26(24-17)12-14-4-2-5-16(10-14)23-19-20-8-3-9-21-19/h2-11,13H,12H2,1H3,(H,20,21,23).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one?
6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one has a molecular weight of 359.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 127025840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).