6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C14H6Cl2F6N4O — CID 134489516

IUPAC6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2cc(C(F)(F)F)cc(Cl)n12
InChIInChI=1S/C14H6Cl2F6N4O/c15-9-4-8(14(20,21)22)24-25(9)5-7-3-12(27)26-10(16)1-6(13(17,18)19)2-11(26)23-7/h1-4H,5H2
InChIKeyCAZZSJVYBYNVAH-UHFFFAOYSA-N
MW431.12 g/mol
LogP4.28
Rot. Bonds2

About 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 134489516) has the molecular formula C14H6Cl2F6N4O and a molecular weight of 431.12 g/mol. Its IUPAC name is 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID134489516
Molecular FormulaC14H6Cl2F6N4O
Molecular Weight431.12 g/mol
Exact Mass429.98
IUPAC Name6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2cc(C(F)(F)F)cc(Cl)n12
InChIInChI=1S/C14H6Cl2F6N4O/c15-9-4-8(14(20,21)22)24-25(9)5-7-3-12(27)26-10(16)1-6(13(17,18)19)2-11(26)23-7/h1-4H,5H2
InChIKeyCAZZSJVYBYNVAH-UHFFFAOYSA-N
XLogP4.28
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.12
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 134489516) is 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2cc(C(F)(F)F)cc(Cl)n12.
What is the InChIKey of 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CAZZSJVYBYNVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F6N4O/c15-9-4-8(14(20,21)22)24-25(9)5-7-3-12(27)26-10(16)1-6(13(17,18)19)2-11(26)23-7/h1-4H,5H2.
What are the key properties of 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 431.12 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 134489516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).