4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one

C24H27N4O2+ — CID 145477986

IUPAC4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one
SMILESC/C=C\c1cccc(-n2ncc(N3CC[NH2+]CC3)c(OCc3ccccc3)c2=O)c1
InChIInChI=1S/C24H26N4O2/c1-2-7-19-10-6-11-21(16-19)28-24(29)23(30-18-20-8-4-3-5-9-20)22(17-26-28)27-14-12-25-13-15-27/h2-11,16-17,25H,12-15,18H2,1H3/p+1/b7-2-
InChIKeyBXAXGOCXTYKRBR-UQCOIBPSSA-O
MW403.51 g/mol
LogP2.23
Rot. Bonds6

About 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one

4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one (PubChem CID 145477986) has the molecular formula C24H27N4O2+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one
PubChem CID145477986
Molecular FormulaC24H27N4O2+
Molecular Weight403.51 g/mol
Exact Mass403.21
IUPAC Name4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one
SMILESC/C=C\c1cccc(-n2ncc(N3CC[NH2+]CC3)c(OCc3ccccc3)c2=O)c1
InChIInChI=1S/C24H26N4O2/c1-2-7-19-10-6-11-21(16-19)28-24(29)23(30-18-20-8-4-3-5-9-20)22(17-26-28)27-14-12-25-13-15-27/h2-11,16-17,25H,12-15,18H2,1H3/p+1/b7-2-
InChIKeyBXAXGOCXTYKRBR-UQCOIBPSSA-O
XLogP2.23
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
CID 70881027
2-(3-ethenylphenyl)-4-[(1-methylcyclopropyl)methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 145478723
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
5-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015274
4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one
CID 118350473
5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
CID 118351158
5-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015563
5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one
CID 158477794
[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate
CID 174412004
2-phenylmethoxy-3-prop-1-enylbenzaldehyde
CID 139673280
5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one
CID 145479481
5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one
CID 118351046

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one?
The IUPAC name of 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one (CID 145477986) is 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one.
What is the SMILES notation for 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one?
The canonical SMILES for 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one is C/C=C\c1cccc(-n2ncc(N3CC[NH2+]CC3)c(OCc3ccccc3)c2=O)c1.
What is the InChIKey of 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one?
The InChIKey is BXAXGOCXTYKRBR-UQCOIBPSSA-O. The full InChI is InChI=1S/C24H26N4O2/c1-2-7-19-10-6-11-21(16-19)28-24(29)23(30-18-20-8-4-3-5-9-20)22(17-26-28)27-14-12-25-13-15-27/h2-11,16-17,25H,12-15,18H2,1H3/p+1/b7-2-.
What are the key properties of 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one?
4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one has a molecular weight of 403.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one is sourced from PubChem (CID 145477986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).