6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one

C17H7Cl3F3N5O — CID 136626608

About 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one

6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one (PubChem CID 136626608) has the molecular formula C17H7Cl3F3N5O and a molecular weight of 460.63 g/mol. Its IUPAC name is 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one
• PubChem CID: 136626608
• Molecular Formula: C17H7Cl3F3N5O
• Molecular Weight: 460.63 g/mol
• Exact Mass: 458.97
• IUPAC Name: 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one
• SMILES: O=c1[nH]c(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cc(Cl)cc12
• InChI: InChI=1S/C17H7Cl3F3N5O/c18-7-4-8-13(10(20)5-7)25-14(26-16(8)29)11-6-12(17(21,22)23)27-28(11)15-9(19)2-1-3-24-15/h1-6H,(H,25,26,29)
• InChIKey: GSUMXQYJRZSADY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one?

The IUPAC name of 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one (CID 136626608) is 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one.

What is the SMILES notation for 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one?

The canonical SMILES for 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cc(Cl)cc12.

What is the InChIKey of 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one?

The InChIKey is GSUMXQYJRZSADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl3F3N5O/c18-7-4-8-13(10(20)5-7)25-14(26-16(8)29)11-6-12(17(21,22)23)27-28(11)15-9(19)2-1-3-24-15/h1-6H,(H,25,26,29).

What are the key properties of 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one?

6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one has a molecular weight of 460.63 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 136626608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).