1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

C27H31N7O2 — CID 67323319

IUPAC1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCC5CCN(C)CC5)cn4)c3)n2)cn1
InChIInChI=1S/C27H31N7O2/c1-3-33-18-23(15-30-33)34-12-9-26(35)25(31-34)14-21-5-4-6-22(13-21)27-28-16-24(17-29-27)36-19-20-7-10-32(2)11-8-20/h4-6,9,12-13,15-18,20H,3,7-8,10-11,14,19H2,1-2H3
InChIKeyRIXGQPGNZJLUFT-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.22
Rot. Bonds8

About 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 67323319) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
PubChem CID67323319
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCC5CCN(C)CC5)cn4)c3)n2)cn1
InChIInChI=1S/C27H31N7O2/c1-3-33-18-23(15-30-33)34-12-9-26(35)25(31-34)14-21-5-4-6-22(13-21)27-28-16-24(17-29-27)36-19-20-7-10-32(2)11-8-20/h4-6,9,12-13,15-18,20H,3,7-8,10-11,14,19H2,1-2H3
InChIKeyRIXGQPGNZJLUFT-UHFFFAOYSA-N
XLogP3.22
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871481
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
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-(pyridin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871354
1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871363
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
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
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871526
3-[[3-[5-(3-methoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871759

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (CID 67323319) is 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is CCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCC5CCN(C)CC5)cn4)c3)n2)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The InChIKey is RIXGQPGNZJLUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-3-33-18-23(15-30-33)34-12-9-26(35)25(31-34)14-21-5-4-6-22(13-21)27-28-16-24(17-29-27)36-19-20-7-10-32(2)11-8-20/h4-6,9,12-13,15-18,20H,3,7-8,10-11,14,19H2,1-2H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 485.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 67323319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).