5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one

C19H28ClN5O — CID 138484375

IUPAC5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESC=N/C(CC)=C(\C=C/C)[C@H](CC)N1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C19H28ClN5O/c1-5-8-14(15(6-2)21-4)16(7-3)24-9-11-25(12-10-24)17-13-22-23-19(26)18(17)20/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H,23,26)/b8-5-,15-14+/t16-/m0/s1
InChIKeyJGNLECMEQBBKDQ-DDZCOKDOSA-N
MW377.92 g/mol
LogP3.26
Rot. Bonds7

About 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138484375) has the molecular formula C19H28ClN5O and a molecular weight of 377.92 g/mol. Its IUPAC name is 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138484375
Molecular FormulaC19H28ClN5O
Molecular Weight377.92 g/mol
Exact Mass377.20
IUPAC Name5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESC=N/C(CC)=C(\C=C/C)[C@H](CC)N1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C19H28ClN5O/c1-5-8-14(15(6-2)21-4)16(7-3)24-9-11-25(12-10-24)17-13-22-23-19(26)18(17)20/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H,23,26)/b8-5-,15-14+/t16-/m0/s1
InChIKeyJGNLECMEQBBKDQ-DDZCOKDOSA-N
XLogP3.26
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138484375) is 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one is C=N/C(CC)=C(\C=C/C)[C@H](CC)N1CCN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is JGNLECMEQBBKDQ-DDZCOKDOSA-N. The full InChI is InChI=1S/C19H28ClN5O/c1-5-8-14(15(6-2)21-4)16(7-3)24-9-11-25(12-10-24)17-13-22-23-19(26)18(17)20/h5,8,13,16H,4,6-7,9-12H2,1-3H3,(H,23,26)/b8-5-,15-14+/t16-/m0/s1.
What are the key properties of 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 377.92 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(E,3S)-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hept-4-en-3-yl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).