6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one

C17H9Cl4N5O2 — CID 10217097

About 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one

6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one (PubChem CID 10217097) has the molecular formula C17H9Cl4N5O2 and a molecular weight of 457.10 g/mol. Its IUPAC name is 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one
• PubChem CID: 10217097
• Molecular Formula: C17H9Cl4N5O2
• Molecular Weight: 457.10 g/mol
• Exact Mass: 454.95
• IUPAC Name: 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one
• SMILES: O=C1NCN(C(=O)c2cc(Cl)nn2-c2ncccc2Cl)c2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C17H9Cl4N5O2/c18-8-4-9-14(11(20)5-8)25(7-23-16(9)27)17(28)12-6-13(21)24-26(12)15-10(19)2-1-3-22-15/h1-6H,7H2,(H,23,27)
• InChIKey: WAWQQBPWISJGPT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.10
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one?

The IUPAC name of 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one (CID 10217097) is 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one.

What is the SMILES notation for 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one?

The canonical SMILES for 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one is O=C1NCN(C(=O)c2cc(Cl)nn2-c2ncccc2Cl)c2c(Cl)cc(Cl)cc21.

What is the InChIKey of 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one?

The InChIKey is WAWQQBPWISJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl4N5O2/c18-8-4-9-14(11(20)5-8)25(7-23-16(9)27)17(28)12-6-13(21)24-26(12)15-10(19)2-1-3-22-15/h1-6H,7H2,(H,23,27).

What are the key properties of 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one?

6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one has a molecular weight of 457.10 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-1-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 10217097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).