1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

C23H21N9O2 — CID 70871634

IUPAC1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCCn5cncn5)cn4)c3)n2)cn1
InChIInChI=1S/C23H21N9O2/c1-30-14-19(11-27-30)32-6-5-22(33)21(29-32)10-17-3-2-4-18(9-17)23-25-12-20(13-26-23)34-8-7-31-16-24-15-28-31/h2-6,9,11-16H,7-8,10H2,1H3
InChIKeyJBLZQWYQOOEGDJ-UHFFFAOYSA-N
MW455.48 g/mol
LogP1.68
Rot. Bonds8

About 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 70871634) has the molecular formula C23H21N9O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
PubChem CID70871634
Molecular FormulaC23H21N9O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCCn5cncn5)cn4)c3)n2)cn1
InChIInChI=1S/C23H21N9O2/c1-30-14-19(11-27-30)32-6-5-22(33)21(29-32)10-17-3-2-4-18(9-17)23-25-12-20(13-26-23)34-8-7-31-16-24-15-28-31/h2-6,9,11-16H,7-8,10H2,1H3
InChIKeyJBLZQWYQOOEGDJ-UHFFFAOYSA-N
XLogP1.68
TPSA118.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871354
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-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67341644
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871759
4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 67380315
1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
CID 70871422
3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67322269
1-(1-methylpyrazol-4-yl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyridazin-4-one
CID 67322545

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (CID 70871634) is 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCCn5cncn5)cn4)c3)n2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The InChIKey is JBLZQWYQOOEGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O2/c1-30-14-19(11-27-30)32-6-5-22(33)21(29-32)10-17-3-2-4-18(9-17)23-25-12-20(13-26-23)34-8-7-31-16-24-15-28-31/h2-6,9,11-16H,7-8,10H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 455.48 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-[[3-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 70871634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).