4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid

C25H26N8O3 — CID 67380315

IUPAC4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(CN5CCN(C(=O)O)CC5)cn4)c3)n2)cn1
InChIInChI=1S/C25H26N8O3/c1-30-17-21(15-28-30)33-6-5-23(34)22(29-33)12-18-3-2-4-20(11-18)24-26-13-19(14-27-24)16-31-7-9-32(10-8-31)25(35)36/h2-6,11,13-15,17H,7-10,12,16H2,1H3,(H,35,36)
InChIKeyVUYJHCDHUXPIPF-UHFFFAOYSA-N
MW486.54 g/mol
LogP1.81
Rot. Bonds6

About 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid

4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 67380315) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
PubChem CID67380315
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(CN5CCN(C(=O)O)CC5)cn4)c3)n2)cn1
InChIInChI=1S/C25H26N8O3/c1-30-17-21(15-28-30)33-6-5-23(34)22(29-33)12-18-3-2-4-20(11-18)24-26-13-19(14-27-24)16-31-7-9-32(10-8-31)25(35)36/h2-6,11,13-15,17H,7-10,12,16H2,1H3,(H,35,36)
InChIKeyVUYJHCDHUXPIPF-UHFFFAOYSA-N
XLogP1.81
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
CID 67321539
(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid
CID 67380543
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-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
CID 70871422
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
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
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-[5-[2-(1,2,4-triazol-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871634

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid (CID 67380315) is 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(CN5CCN(C(=O)O)CC5)cn4)c3)n2)cn1.
What is the InChIKey of 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is VUYJHCDHUXPIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-30-17-21(15-28-30)33-6-5-23(34)22(29-33)12-18-3-2-4-20(11-18)24-26-13-19(14-27-24)16-31-7-9-32(10-8-31)25(35)36/h2-6,11,13-15,17H,7-10,12,16H2,1H3,(H,35,36).
What are the key properties of 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid?
4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 486.54 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67380315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).