6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H18F3N5O2 — CID 135945022

IUPAC6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(C)nn1C
InChIInChI=1S/C15H18F3N5O2/c1-8-9(13(25-3)22(2)21-8)6-23-5-4-11-10(7-23)12(24)20-14(19-11)15(16,17)18/h4-7H2,1-3H3,(H,19,20,24)
InChIKeyPCSOOHMBQHQYJD-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.40
Rot. Bonds3

About 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945022) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945022
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(C)nn1C
InChIInChI=1S/C15H18F3N5O2/c1-8-9(13(25-3)22(2)21-8)6-23-5-4-11-10(7-23)12(24)20-14(19-11)15(16,17)18/h4-7H2,1-3H3,(H,19,20,24)
InChIKeyPCSOOHMBQHQYJD-UHFFFAOYSA-N
XLogP1.40
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945022) is 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(C)nn1C.
What is the InChIKey of 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PCSOOHMBQHQYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/c1-8-9(13(25-3)22(2)21-8)6-23-5-4-11-10(7-23)12(24)20-14(19-11)15(16,17)18/h4-7H2,1-3H3,(H,19,20,24).
What are the key properties of 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 357.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).