2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C18H16ClF3N4O2 — CID 140869606

IUPAC2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIInChI=1S/C18H16ClF3N4O2/c1-9-2-3-15-23-11(7-25-14(19)6-13(24-25)18(20,21)22)5-16(28)26(15)17(9)12-4-10(12)8-27/h2-3,5-6,10,12,27H,4,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyZIQAAZNDFSSJJV-CMPLNLGQSA-N
MW412.80 g/mol
LogP3.02
Rot. Bonds4

About 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 140869606) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID140869606
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC Name2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIInChI=1S/C18H16ClF3N4O2/c1-9-2-3-15-23-11(7-25-14(19)6-13(24-25)18(20,21)22)5-16(28)26(15)17(9)12-4-10(12)8-27/h2-3,5-6,10,12,27H,4,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyZIQAAZNDFSSJJV-CMPLNLGQSA-N
XLogP3.02
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 140869606) is 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO.
What is the InChIKey of 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZIQAAZNDFSSJJV-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-9-2-3-15-23-11(7-25-14(19)6-13(24-25)18(20,21)22)5-16(28)26(15)17(9)12-4-10(12)8-27/h2-3,5-6,10,12,27H,4,7-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 412.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 140869606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).