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

C17H13ClF3N5O — CID 122630640

IUPAC3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESCc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1CCC#N
InChIInChI=1S/C17H13ClF3N5O/c1-10-4-5-15-23-11(7-16(27)26(15)12(10)3-2-6-22)9-25-14(18)8-13(24-25)17(19,20)21/h4-5,7-8H,2-3,9H2,1H3
InChIKeyUJZWGYFOTPICDK-UHFFFAOYSA-N
MW395.77 g/mol
LogP3.38
Rot. Bonds4

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

3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (PubChem CID 122630640) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
PubChem CID122630640
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
SMILESCc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1CCC#N
InChIInChI=1S/C17H13ClF3N5O/c1-10-4-5-15-23-11(7-16(27)26(15)12(10)3-2-6-22)9-25-14(18)8-13(24-25)17(19,20)21/h4-5,7-8H,2-3,9H2,1H3
InChIKeyUJZWGYFOTPICDK-UHFFFAOYSA-N
XLogP3.38
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1r,2r)-2-(2-{[5-Chloro-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]methyl}-7-Methyl-4-Oxo-4h-Pyrido[1,2-A]pyrimidin-6-Yl)cyclopropane-1-Carbonitrile
CID 134157459
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 122630616
cis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 122630795
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134137374
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134150634
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134152062
(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134153879
(1S,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 139578334
cis-(1R,2R)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-methoxy-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 134146341
2-[[5-Chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-cyclopropyl-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 134153491
US10280165, Example 43
CID 122630649
US10280165, Example 44
CID 134489507

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The IUPAC name of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile (CID 122630640) is 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-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]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The canonical SMILES for 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1CCC#N.
What is the InChIKey of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
The InChIKey is UJZWGYFOTPICDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-10-4-5-15-23-11(7-16(27)26(15)12(10)3-2-6-22)9-25-14(18)8-13(24-25)17(19,20)21/h4-5,7-8H,2-3,9H2,1H3.
What are the key properties of 3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile?
3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile has a molecular weight of 395.77 g/mol, XLogP of 3.38, 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-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile is sourced from PubChem (CID 122630640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).