potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate

C27H27Cl3KN7O4S2 — CID 158132943

About potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate

potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate (PubChem CID 158132943) has the molecular formula C27H27Cl3KN7O4S2 and a molecular weight of 723.15 g/mol. Its IUPAC name is potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate.

Molecular Properties

• Compound Name: potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate
• PubChem CID: 158132943
• Molecular Formula: C27H27Cl3KN7O4S2
• Molecular Weight: 723.15 g/mol
• Exact Mass: 721.03
• IUPAC Name: potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate
• SMILES: CC(=O)SCCC(=O)Nc1cn(-c2cccnc2)nc1Cl.CC(=O)[S-].O=C(CCCl)Cc1cn(-c2cccnc2)nc1Cl.[K+]
• InChI: InChI=1S/C13H13ClN4O2S.C12H11Cl2N3O.C2H4OS.K/c1-9(19)21-6-4-12(20)16-11-8-18(17-13(11)14)10-3-2-5-15-7-10;13-4-3-11(18)6-9-8-17(16-12(9)14)10-2-1-5-15-7-10;1-2(3)4;/h2-3,5,7-8H,4,6H2,1H3,(H,16,20);1-2,5,7-8H,3-4,6H2;1H3,(H,3,4);/q;;;+1/p-1
• InChIKey: FSZRVRBJSQDKOM-UHFFFAOYSA-M
• XLogP: 2.27
• TPSA: 141.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.15
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate?

The IUPAC name of potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate (CID 158132943) is potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate.

What is the SMILES notation for potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate?

The canonical SMILES for potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate is CC(=O)SCCC(=O)Nc1cn(-c2cccnc2)nc1Cl.CC(=O)[S-].O=C(CCCl)Cc1cn(-c2cccnc2)nc1Cl.[K+].

What is the InChIKey of potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate?

The InChIKey is FSZRVRBJSQDKOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClN4O2S.C12H11Cl2N3O.C2H4OS.K/c1-9(19)21-6-4-12(20)16-11-8-18(17-13(11)14)10-3-2-5-15-7-10;13-4-3-11(18)6-9-8-17(16-12(9)14)10-2-1-5-15-7-10;1-2(3)4;/h2-3,5,7-8H,4,6H2,1H3,(H,16,20);1-2,5,7-8H,3-4,6H2;1H3,(H,3,4);/q;;;+1/p-1.

What are the key properties of potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate?

potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate has a molecular weight of 723.15 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;ethanethioate is sourced from PubChem (CID 158132943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).