4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one

C25H29N5O3S — CID 118350473

IUPAC4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one
SMILESCC1CC1COc1c(N2CCN(S(=O)Cc3ccncc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C25H29N5O3S/c1-19-15-21(19)17-33-24-23(16-27-30(25(24)31)22-5-3-2-4-6-22)28-11-13-29(14-12-28)34(32)18-20-7-9-26-10-8-20/h2-10,16,19,21H,11-15,17-18H2,1H3
InChIKeyGMJCYFMWJQPEPX-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.65
Rot. Bonds8

About 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one

4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 118350473) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one
PubChem CID118350473
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one
SMILESCC1CC1COc1c(N2CCN(S(=O)Cc3ccncc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C25H29N5O3S/c1-19-15-21(19)17-33-24-23(16-27-30(25(24)31)22-5-3-2-4-6-22)28-11-13-29(14-12-28)34(32)18-20-7-9-26-10-8-20/h2-10,16,19,21H,11-15,17-18H2,1H3
InChIKeyGMJCYFMWJQPEPX-UHFFFAOYSA-N
XLogP2.65
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one with MolForge

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Related Compounds

5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
CID 118350819
5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350613
5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
CID 70881027
4-cyclopentyloxy-2-phenyl-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
CID 53318377
2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
CID 118350540
4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one
CID 145477986
N-[(3-amino-4-methylphenyl)methyl]-4-[5-(3-hydroxycyclopentyl)oxy-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-sulfinamide
CID 118351127
2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350859
5-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015274
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 160829481
5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
CID 118351090

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one (CID 118350473) is 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one is CC1CC1COc1c(N2CCN(S(=O)Cc3ccncc3)CC2)cnn(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is GMJCYFMWJQPEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-19-15-21(19)17-33-24-23(16-27-30(25(24)31)22-5-3-2-4-6-22)28-11-13-29(14-12-28)34(32)18-20-7-9-26-10-8-20/h2-10,16,19,21H,11-15,17-18H2,1H3.
What are the key properties of 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one?
4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 479.61 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 118350473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).