(2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

C20H24N6O2S — CID 53019525

IUPAC(2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCc2c(c(-c3nnc(SC)n3C)nn2C)C1
InChIInChI=1S/C20H24N6O2S/c1-5-28-16-9-7-6-8-13(16)19(27)26-11-10-15-14(12-26)17(23-25(15)3)18-21-22-20(29-4)24(18)2/h6-9H,5,10-12H2,1-4H3
InChIKeyDHEWGIFOFBNXTP-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.53
Rot. Bonds5

About (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

(2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 53019525) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID53019525
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name(2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCc2c(c(-c3nnc(SC)n3C)nn2C)C1
InChIInChI=1S/C20H24N6O2S/c1-5-28-16-9-7-6-8-13(16)19(27)26-11-10-15-14(12-26)17(23-25(15)3)18-21-22-20(29-4)24(18)2/h6-9H,5,10-12H2,1-4H3
InChIKeyDHEWGIFOFBNXTP-UHFFFAOYSA-N
XLogP2.53
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone with MolForge

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Related Compounds

(2-fluorophenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53019513
[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
CID 83273718
[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 53019518
(2-bromophenyl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53011849
[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53019534
(3,4-dimethoxyphenyl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 83273713
(3-chlorophenyl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 83273712
4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
CID 53019555
(5-bromofuran-2-yl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53019475
1-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
CID 83273703
[3-(4-fluorophenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-phenylmethanone
CID 70450021
[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-methoxyphenyl)methanone
CID 83275727

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 53019525) is (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is CCOc1ccccc1C(=O)N1CCc2c(c(-c3nnc(SC)n3C)nn2C)C1.
What is the InChIKey of (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is DHEWGIFOFBNXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-5-28-16-9-7-6-8-13(16)19(27)26-11-10-15-14(12-26)17(23-25(15)3)18-21-22-20(29-4)24(18)2/h6-9H,5,10-12H2,1-4H3.
What are the key properties of (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
(2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 412.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 53019525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).