2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H12ClN5O — CID 54918458

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nn(C)c(Cl)c1Cn1nc2ccccn2c1=O
InChIInChI=1S/C12H12ClN5O/c1-8-9(11(13)16(2)14-8)7-18-12(19)17-6-4-3-5-10(17)15-18/h3-6H,7H2,1-2H3
InChIKeyDHJQVGOLYZVPEC-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.24
Rot. Bonds2

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 54918458) has the molecular formula C12H12ClN5O and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID54918458
Molecular FormulaC12H12ClN5O
Molecular Weight277.71 g/mol
Exact Mass277.07
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nn(C)c(Cl)c1Cn1nc2ccccn2c1=O
InChIInChI=1S/C12H12ClN5O/c1-8-9(11(13)16(2)14-8)7-18-12(19)17-6-4-3-5-10(17)15-18/h3-6H,7H2,1-2H3
InChIKeyDHJQVGOLYZVPEC-UHFFFAOYSA-N
XLogP1.24
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 54918458) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1nn(C)c(Cl)c1Cn1nc2ccccn2c1=O.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is DHJQVGOLYZVPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-8-9(11(13)16(2)14-8)7-18-12(19)17-6-4-3-5-10(17)15-18/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 277.71 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 54918458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).