4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride

C23H23Cl6N7O2 — CID 160700720

About 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride

4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride (PubChem CID 160700720) has the molecular formula C23H23Cl6N7O2 and a molecular weight of 642.20 g/mol. Its IUPAC name is 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride
• PubChem CID: 160700720
• Molecular Formula: C23H23Cl6N7O2
• Molecular Weight: 642.20 g/mol
• Exact Mass: 639.00
• IUPAC Name: 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride
• SMILES: Cl.Nc1cn(-c2cccnc2)nc1Cl.O=C(CCCl)Cc1cn(-c2cccnc2)nc1Cl.O=C(Cl)CCCl
• InChI: InChI=1S/C12H11Cl2N3O.C8H7ClN4.C3H4Cl2O.ClH/c13-4-3-11(18)6-9-8-17(16-12(9)14)10-2-1-5-15-7-10;9-8-7(10)5-13(12-8)6-2-1-3-11-4-6;4-2-1-3(5)6;/h1-2,5,7-8H,3-4,6H2;1-5H,10H2;1-2H2;1H
• InChIKey: QWFZVQLLPOKDCV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 121.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.20
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride?

The IUPAC name of 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride (CID 160700720) is 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride.

What is the SMILES notation for 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride?

The canonical SMILES for 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride is Cl.Nc1cn(-c2cccnc2)nc1Cl.O=C(CCCl)Cc1cn(-c2cccnc2)nc1Cl.O=C(Cl)CCCl.

What is the InChIKey of 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride?

The InChIKey is QWFZVQLLPOKDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O.C8H7ClN4.C3H4Cl2O.ClH/c13-4-3-11(18)6-9-8-17(16-12(9)14)10-2-1-5-15-7-10;9-8-7(10)5-13(12-8)6-2-1-3-11-4-6;4-2-1-3(5)6;/h1-2,5,7-8H,3-4,6H2;1-5H,10H2;1-2H2;1H.

What are the key properties of 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride?

4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride has a molecular weight of 642.20 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride is sourced from PubChem (CID 160700720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).