1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one

C25H23N7O — CID 70871422

IUPAC1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncn(CCc5ccccc5)n4)c3)n2)cn1
InChIInChI=1S/C25H23N7O/c1-30-17-22(16-27-30)32-13-11-24(33)23(28-32)15-20-8-5-9-21(14-20)25-26-18-31(29-25)12-10-19-6-3-2-4-7-19/h2-9,11,13-14,16-18H,10,12,15H2,1H3
InChIKeyIQFJMGDVTWIABK-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.06
Rot. Bonds7

About 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one

1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 70871422) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
PubChem CID70871422
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncn(CCc5ccccc5)n4)c3)n2)cn1
InChIInChI=1S/C25H23N7O/c1-30-17-22(16-27-30)32-13-11-24(33)23(28-32)15-20-8-5-9-21(14-20)25-26-18-31(29-25)12-10-19-6-3-2-4-7-19/h2-9,11,13-14,16-18H,10,12,15H2,1H3
InChIKeyIQFJMGDVTWIABK-UHFFFAOYSA-N
XLogP3.06
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67341644
3-[[3-[1-[(3-methyloxetan-3-yl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871403
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 67380315
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
1-(1-methylpyrazol-4-yl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyridazin-4-one
CID 67322545
1-(1-methylpyrazol-4-yl)-3-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyridazin-4-one
CID 53308325
tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
CID 67321539
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871354

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one (CID 70871422) is 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncn(CCc5ccccc5)n4)c3)n2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one?
The InChIKey is IQFJMGDVTWIABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-30-17-22(16-27-30)32-13-11-24(33)23(28-32)15-20-8-5-9-21(14-20)25-26-18-31(29-25)12-10-19-6-3-2-4-7-19/h2-9,11,13-14,16-18H,10,12,15H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one?
1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 437.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 70871422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).