6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C12H12F3N5O — CID 135943662

IUPAC6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cn[nH]c1)CC2
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)11-18-9-1-2-20(5-7-3-16-17-4-7)6-8(9)10(21)19-11/h3-4H,1-2,5-6H2,(H,16,17)(H,18,19,21)
InChIKeyQNDAKCJEVBKVLB-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.07
Rot. Bonds2

About 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943662) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943662
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cn[nH]c1)CC2
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)11-18-9-1-2-20(5-7-3-16-17-4-7)6-8(9)10(21)19-11/h3-4H,1-2,5-6H2,(H,16,17)(H,18,19,21)
InChIKeyQNDAKCJEVBKVLB-UHFFFAOYSA-N
XLogP1.07
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1-Methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942504
6-[(1-Ethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943562
6-[(1-Propan-2-ylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946702
5-fluoro-6-methyl-2-(1H-pyrazol-4-yl)-3,4-dihydropyrimidin-4-one
CID 137272470
4-methyl-5-propan-2-yl-2-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
CID 137278930
4-ethyl-1,6-dimethyl-2-(1H-pyrazol-4-yl)-4H-pyrimidine-5-carboxamide
CID 166794212
2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943658
2-methyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943659
2-propan-2-yl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943660
2-tert-butyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943661
6-(1H-pyrazol-4-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943664
2-amino-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943665

Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943662) is 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cn[nH]c1)CC2.
What is the InChIKey of 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QNDAKCJEVBKVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)11-18-9-1-2-20(5-7-3-16-17-4-7)6-8(9)10(21)19-11/h3-4H,1-2,5-6H2,(H,16,17)(H,18,19,21).
What are the key properties of 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 299.26 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).