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

C16H11ClF3N5O — CID 145169524

IUPAC3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESN#CCCc1cccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C16H11ClF3N5O/c17-13-8-12(16(18,19)20)23-24(13)9-10-7-15(26)25-11(4-2-6-21)3-1-5-14(25)22-10/h1,3,5,7-8H,2,4,9H2
InChIKeyUXNWEMOQLJVZRZ-UHFFFAOYSA-N
MW381.75 g/mol
LogP3.07
Rot. Bonds4

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

3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (PubChem CID 145169524) has the molecular formula C16H11ClF3N5O and a molecular weight of 381.75 g/mol. Its IUPAC name is 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
PubChem CID145169524
Molecular FormulaC16H11ClF3N5O
Molecular Weight381.75 g/mol
Exact Mass381.06
IUPAC Name3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESN#CCCc1cccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIInChI=1S/C16H11ClF3N5O/c17-13-8-12(16(18,19)20)23-24(13)9-10-7-15(26)25-11(4-2-6-21)3-1-5-14(25)22-10/h1,3,5,7-8H,2,4,9H2
InChIKeyUXNWEMOQLJVZRZ-UHFFFAOYSA-N
XLogP3.07
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 53.07
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]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The IUPAC name of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (CID 145169524) is 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The canonical SMILES for 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is N#CCCc1cccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12.
What is the InChIKey of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The InChIKey is UXNWEMOQLJVZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O/c17-13-8-12(16(18,19)20)23-24(13)9-10-7-15(26)25-11(4-2-6-21)3-1-5-14(25)22-10/h1,3,5,7-8H,2,4,9H2.
What are the key properties of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile has a molecular weight of 381.75 g/mol, XLogP of 3.07, 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]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is sourced from PubChem (CID 145169524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).