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

C13H13ClF3N5O — CID 135862054

IUPAC6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n1
InChIInChI=1S/C13H13ClF3N5O/c1-21-5-8(14)10(20-21)6-22-3-2-9-7(4-22)11(23)19-12(18-9)13(15,16)17/h5H,2-4,6H2,1H3,(H,18,19,23)
InChIKeySHMRDNKZRALHLF-UHFFFAOYSA-N
MW347.73 g/mol
LogP1.73
Rot. Bonds2

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

6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862054) has the molecular formula C13H13ClF3N5O and a molecular weight of 347.73 g/mol. Its IUPAC name is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862054
Molecular FormulaC13H13ClF3N5O
Molecular Weight347.73 g/mol
Exact Mass347.08
IUPAC Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n1
InChIInChI=1S/C13H13ClF3N5O/c1-21-5-8(14)10(20-21)6-22-3-2-9-7(4-22)11(23)19-12(18-9)13(15,16)17/h5H,2-4,6H2,1H3,(H,18,19,23)
InChIKeySHMRDNKZRALHLF-UHFFFAOYSA-N
XLogP1.73
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861854
6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862074
6-[(1,3-Dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862474
6-[(1-Ethyl-5-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943522
6-[(1-Ethyl-3-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943542
6-[(3-Methyl-1-propylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944322
6-[(5-Methyl-1-propylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944342
6-[(2-Ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944582
6-[(1-Methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944822
6-[(2-Methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944842
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862050
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862051

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862054) is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(Cl)c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)n1.
What is the InChIKey of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SHMRDNKZRALHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O/c1-21-5-8(14)10(20-21)6-22-3-2-9-7(4-22)11(23)19-12(18-9)13(15,16)17/h5H,2-4,6H2,1H3,(H,18,19,23).
What are the key properties of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 347.73 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).