4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one

C20H25N4O2+ — CID 163655745

IUPAC4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one
SMILESC=C1C=C(n2ncc(N3CCNCC3)c(OCC3(C)CC3)c2=O)C=C[CH+]1
InChIInChI=1S/C20H25N4O2/c1-15-4-3-5-16(12-15)24-19(25)18(26-14-20(2)6-7-20)17(13-22-24)23-10-8-21-9-11-23/h3-5,12-13,21H,1,6-11,14H2,2H3/q+1
InChIKeyIQBCFVYLRKLLRT-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.00
Rot. Bonds5

About 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one

4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one (PubChem CID 163655745) has the molecular formula C20H25N4O2+ and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one
PubChem CID163655745
Molecular FormulaC20H25N4O2+
Molecular Weight353.45 g/mol
Exact Mass353.20
IUPAC Name4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one
SMILESC=C1C=C(n2ncc(N3CCNCC3)c(OCC3(C)CC3)c2=O)C=C[CH+]1
InChIInChI=1S/C20H25N4O2/c1-15-4-3-5-16(12-15)24-19(25)18(26-14-20(2)6-7-20)17(13-22-24)23-10-8-21-9-11-23/h3-5,12-13,21H,1,6-11,14H2,2H3/q+1
InChIKeyIQBCFVYLRKLLRT-UHFFFAOYSA-N
XLogP2.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethenylphenyl)-4-[(1-methylcyclopropyl)methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 145478723
2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 118350911
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350972
4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 25072102
2-(3-chlorophenyl)-5-[4-[3-methoxy-2-(methoxymethyl)propyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350717
5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
CID 118350819
2-(4-methylphenyl)-4-[4-(4-methylphenyl)phenoxy]-5-piperazin-1-ylpyridazin-3-one
CID 143481410
2-(3-chlorophenyl)-5-[4-[ethoxy(nitro)phosphoryl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 145479018
5-[4-[(3-aminophenyl)methylsulfinyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350613
5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350505
2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one
CID 118351122

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one (CID 163655745) is 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one is C=C1C=C(n2ncc(N3CCNCC3)c(OCC3(C)CC3)c2=O)C=C[CH+]1.
What is the InChIKey of 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is IQBCFVYLRKLLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O2/c1-15-4-3-5-16(12-15)24-19(25)18(26-14-20(2)6-7-20)17(13-22-24)23-10-8-21-9-11-23/h3-5,12-13,21H,1,6-11,14H2,2H3/q+1.
What are the key properties of 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one?
4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 353.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclopropyl)methoxy]-2-(3-methylidenecyclohexa-1,5-dien-1-yl)-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 163655745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).