2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one

C17H14ClF3N4O — CID 122630863

IUPAC2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)c1c(C)ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C17H14ClF3N4O/c1-9(2)16-10(3)4-5-14-22-11(6-15(26)25(14)16)8-24-12(17(19,20)21)7-13(18)23-24/h4-7H,1,8H2,2-3H3
InChIKeyVYMWKEIVFBIYAR-UHFFFAOYSA-N
MW382.77 g/mol
LogP3.95
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one

2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 122630863) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID122630863
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)c1c(C)ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C17H14ClF3N4O/c1-9(2)16-10(3)4-5-14-22-11(6-15(26)25(14)16)8-24-12(17(19,20)21)7-13(18)23-24/h4-7H,1,8H2,2-3H3
InChIKeyVYMWKEIVFBIYAR-UHFFFAOYSA-N
XLogP3.95
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one (CID 122630863) is 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one is C=C(C)c1c(C)ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n12.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VYMWKEIVFBIYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-9(2)16-10(3)4-5-14-22-11(6-15(26)25(14)16)8-24-12(17(19,20)21)7-13(18)23-24/h4-7H,1,8H2,2-3H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one?
2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 382.77 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 122630863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).