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

C13H16ClN5O — CID 103483920

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1Cn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C13H16ClN5O/c1-8-10(12(14)18(2)17-8)6-19-7-16-11-5-15-4-3-9(11)13(19)20/h7,15H,3-6H2,1-2H3
InChIKeyBTJGMNLGXMEVOQ-UHFFFAOYSA-N
MW293.76 g/mol
LogP0.63
Rot. Bonds2

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

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483920) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483920
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1Cn1cnc2c(c1=O)CCNC2
InChIInChI=1S/C13H16ClN5O/c1-8-10(12(14)18(2)17-8)6-19-7-16-11-5-15-4-3-9(11)13(19)20/h7,15H,3-6H2,1-2H3
InChIKeyBTJGMNLGXMEVOQ-UHFFFAOYSA-N
XLogP0.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483920) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1nn(C)c(Cl)c1Cn1cnc2c(c1=O)CCNC2.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BTJGMNLGXMEVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-8-10(12(14)18(2)17-8)6-19-7-16-11-5-15-4-3-9(11)13(19)20/h7,15H,3-6H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 293.76 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).