2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C21H30N6O2 — CID 128987682

IUPAC2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCc1ccc(C(=O)N2CCCC(n3ncc(N4CCN(C)CC4)cc3=O)C2)n1C
InChIInChI=1S/C21H30N6O2/c1-16-6-7-19(24(16)3)21(29)26-8-4-5-17(15-26)27-20(28)13-18(14-22-27)25-11-9-23(2)10-12-25/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3
InChIKeyNAXHTSNPQVPBSZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.12
Rot. Bonds3

About 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 128987682) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID128987682
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCc1ccc(C(=O)N2CCCC(n3ncc(N4CCN(C)CC4)cc3=O)C2)n1C
InChIInChI=1S/C21H30N6O2/c1-16-6-7-19(24(16)3)21(29)26-8-4-5-17(15-26)27-20(28)13-18(14-22-27)25-11-9-23(2)10-12-25/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3
InChIKeyNAXHTSNPQVPBSZ-UHFFFAOYSA-N
XLogP1.12
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one with MolForge

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Related Compounds

2-[(3R)-1-(4-chloro-3-methylbenzoyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129324382
5-(azetidin-1-yl)-2-[(3S)-1-(5-bromopyridine-2-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129324991
2-[3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 128974403
2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 129323756
5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129324152
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128991314
5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129323859
2-[(3R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129325104
5-(4-methylpiperazin-1-yl)-2-[1-(5-methylquinazolin-4-yl)piperidin-3-yl]pyridazin-3-one
CID 128990617
3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129323874
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 129323569
5-(azetidin-1-yl)-2-[(3S)-1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 129325110

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 128987682) is 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is Cc1ccc(C(=O)N2CCCC(n3ncc(N4CCN(C)CC4)cc3=O)C2)n1C.
What is the InChIKey of 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is NAXHTSNPQVPBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-16-6-7-19(24(16)3)21(29)26-8-4-5-17(15-26)27-20(28)13-18(14-22-27)25-11-9-23(2)10-12-25/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3.
What are the key properties of 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 398.51 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 128987682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).