3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile

C16H10ClF4N5O — CID 145169516

IUPAC3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESN#CCCc1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C16H10ClF4N5O/c17-13-7-12(16(19,20)21)24-25(13)8-9-6-15(27)26-11(2-1-5-22)10(18)3-4-14(26)23-9/h3-4,6-7H,1-2,8H2
InChIKeyZLJKHYZVQXVRKB-UHFFFAOYSA-N
MW399.74 g/mol
LogP3.21
Rot. Bonds4

About 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile

3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (PubChem CID 145169516) has the molecular formula C16H10ClF4N5O and a molecular weight of 399.74 g/mol. Its IUPAC name is 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
PubChem CID145169516
Molecular FormulaC16H10ClF4N5O
Molecular Weight399.74 g/mol
Exact Mass399.05
IUPAC Name3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESN#CCCc1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C16H10ClF4N5O/c17-13-7-12(16(19,20)21)24-25(13)8-9-6-15(27)26-11(2-1-5-22)10(18)3-4-14(26)23-9/h3-4,6-7H,1-2,8H2
InChIKeyZLJKHYZVQXVRKB-UHFFFAOYSA-N
XLogP3.21
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The IUPAC name of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (CID 145169516) is 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile.
What is the SMILES notation for 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The canonical SMILES for 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is N#CCCc1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The InChIKey is ZLJKHYZVQXVRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N5O/c17-13-7-12(16(19,20)21)24-25(13)8-9-6-15(27)26-11(2-1-5-22)10(18)3-4-14(26)23-9/h3-4,6-7H,1-2,8H2.
What are the key properties of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile has a molecular weight of 399.74 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is sourced from PubChem (CID 145169516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).