(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane

C19H29N5O — CID 171811361

IUPAC(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(c2ccnnc2)CC1.CCC
InChIInChI=1S/C16H21N5O.C3H8/c1-4-13(2)11-15(17-3)16(22)21-9-7-20(8-10-21)14-5-6-18-19-12-14;1-3-2/h4-6,11-12H,3,7-10H2,1-2H3;3H2,1-2H3/b13-4-,15-11-;
InChIKeyMSYOFZLCGOGSDO-QQMRFXRKSA-N
MW343.48 g/mol
LogP3.09
Rot. Bonds4

About (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane

(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane (PubChem CID 171811361) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane.

Molecular Properties

Compound Name(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
PubChem CID171811361
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(c2ccnnc2)CC1.CCC
InChIInChI=1S/C16H21N5O.C3H8/c1-4-13(2)11-15(17-3)16(22)21-9-7-20(8-10-21)14-5-6-18-19-12-14;1-3-2/h4-6,11-12H,3,7-10H2,1-2H3;3H2,1-2H3/b13-4-,15-11-;
InChIKeyMSYOFZLCGOGSDO-QQMRFXRKSA-N
XLogP3.09
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Pyridazin-4-ylamino)ethyl]piperazin-2-one
CID 53997267
1-Methylpyrido[2,3-d]pyridazin-2-one
CID 67003493
1-[2-(Pyridazin-4-ylamino)-ethyl]-piperazin-2-one hydrochloride
CID 69026185
4-pyridazin-4-yl-3H-1,4-benzodiazepin-2-one
CID 71284696
N-methyl-2-methylidene-N-pyridazin-4-ylbut-3-enamide
CID 123480778
2-ethenyl-N-ethyl-3-methyl-N-pyridazin-4-ylbut-2-enamide
CID 123877534
(E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide
CID 170252721
2-Ethyl-6-pyridazin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 175869855
1-pyridazin-4-yl-2H-pyridine-3-carboxamide
CID 176361631
4-ethyl-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
CID 177028228
2-Pyridazin-4-ylpyridazin-3-one
CID 178775073
3-(4-(5-(dimethylamino)pyridazin-3-yl)piperazine-1-carbonyl)-1-methylpyridin-2(1H)-one
CID 122342639

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
The IUPAC name of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane (CID 171811361) is (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane.
What is the SMILES notation for (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
The canonical SMILES for (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane is C=N/C(=C\C(C)=C/C)C(=O)N1CCN(c2ccnnc2)CC1.CCC.
What is the InChIKey of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
The InChIKey is MSYOFZLCGOGSDO-QQMRFXRKSA-N. The full InChI is InChI=1S/C16H21N5O.C3H8/c1-4-13(2)11-15(17-3)16(22)21-9-7-20(8-10-21)14-5-6-18-19-12-14;1-3-2/h4-6,11-12H,3,7-10H2,1-2H3;3H2,1-2H3/b13-4-,15-11-;.
What are the key properties of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane has a molecular weight of 343.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-pyridazin-4-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane is sourced from PubChem (CID 171811361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).