but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine

C25H27Cl2MnN9O3 — CID 158358767

About but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine

but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine (PubChem CID 158358767) has the molecular formula C25H27Cl2MnN9O3 and a molecular weight of 627.40 g/mol. Its IUPAC name is but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine.

Molecular Properties

• Compound Name: but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine
• PubChem CID: 158358767
• Molecular Formula: C25H27Cl2MnN9O3
• Molecular Weight: 627.40 g/mol
• Exact Mass: 626.10
• IUPAC Name: but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine
• SMILES: C=CC(C)=O.ClC1=NN(c2cccnc2)CC1.Clc1ccn(-c2cccnc2)n1.NNc1cccnc1.O=[Mn]=O
• InChI: InChI=1S/C8H8ClN3.C8H6ClN3.C5H7N3.C4H6O.Mn.2O/c2*9-8-3-5-12(11-8)7-2-1-4-10-6-7;6-8-5-2-1-3-7-4-5;1-3-4(2)5;;;/h1-2,4,6H,3,5H2;1-6H;1-4,8H,6H2;3H,1H2,2H3
• InChIKey: FYHISIUPJCANRR-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 161.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.40
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine?

The IUPAC name of but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine (CID 158358767) is but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine.

What is the SMILES notation for but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine?

The canonical SMILES for but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine is C=CC(C)=O.ClC1=NN(c2cccnc2)CC1.Clc1ccn(-c2cccnc2)n1.NNc1cccnc1.O=[Mn]=O.

What is the InChIKey of but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine?

The InChIKey is FYHISIUPJCANRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3.C8H6ClN3.C5H7N3.C4H6O.Mn.2O/c2*9-8-3-5-12(11-8)7-2-1-4-10-6-7;6-8-5-2-1-3-7-4-5;1-3-4(2)5;;;/h1-2,4,6H,3,5H2;1-6H;1-4,8H,6H2;3H,1H2,2H3;;;.

What are the key properties of but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine?

but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine has a molecular weight of 627.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-en-2-one;3-(5-chloro-3,4-dihydropyrazol-2-yl)pyridine;3-(3-chloropyrazol-1-yl)pyridine;dioxomanganese;pyridin-3-ylhydrazine is sourced from PubChem (CID 158358767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).