3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C29H25N7O — CID 162232348

IUPAC3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCCCCn1cc(-c2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C29H25N7O/c1-2-3-12-35-20-26(18-33-35)25-16-31-29(32-17-25)24-9-5-7-22(14-24)19-36-28(37)11-10-27(34-36)23-8-4-6-21(13-23)15-30/h4-11,13-14,16-18,20H,2-3,12,19H2,1H3
InChIKeyZVPFNTLRZHAGTA-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.95
Rot. Bonds8

About 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 162232348) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID162232348
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCCCCn1cc(-c2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C29H25N7O/c1-2-3-12-35-20-26(18-33-35)25-16-31-29(32-17-25)24-9-5-7-22(14-24)19-36-28(37)11-10-27(34-36)23-8-4-6-21(13-23)15-30/h4-11,13-14,16-18,20H,2-3,12,19H2,1H3
InChIKeyZVPFNTLRZHAGTA-UHFFFAOYSA-N
XLogP4.95
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 162232348) is 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is CCCCn1cc(-c2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is ZVPFNTLRZHAGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-2-3-12-35-20-26(18-33-35)25-16-31-29(32-17-25)24-9-5-7-22(14-24)19-36-28(37)11-10-27(34-36)23-8-4-6-21(13-23)15-30/h4-11,13-14,16-18,20H,2-3,12,19H2,1H3.
What are the key properties of 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 487.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 162232348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).