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

C14H15ClF3N5O — CID 135861854

IUPAC6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C14H15ClF3N5O/c1-7-8(11(15)22(2)21-7)5-23-4-3-10-9(6-23)12(24)20-13(19-10)14(16,17)18/h3-6H2,1-2H3,(H,19,20,24)
InChIKeyBGIMKFZWBXQUJQ-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.04
Rot. Bonds2

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

6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861854) has the molecular formula C14H15ClF3N5O and a molecular weight of 361.76 g/mol. Its IUPAC name is 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861854
Molecular FormulaC14H15ClF3N5O
Molecular Weight361.76 g/mol
Exact Mass361.09
IUPAC Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C14H15ClF3N5O/c1-7-8(11(15)22(2)21-7)5-23-4-3-10-9(6-23)12(24)20-13(19-10)14(16,17)18/h3-6H2,1-2H3,(H,19,20,24)
InChIKeyBGIMKFZWBXQUJQ-UHFFFAOYSA-N
XLogP2.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-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-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861854) is 6-[(5-chloro-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-chloro-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-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(C)c(Cl)c1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BGIMKFZWBXQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5O/c1-7-8(11(15)22(2)21-7)5-23-4-3-10-9(6-23)12(24)20-13(19-10)14(16,17)18/h3-6H2,1-2H3,(H,19,20,24).
What are the key properties of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 361.76 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).