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

C22H23N7OS — CID 91909469

IUPAC[3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3c(c(-c4nncn4Cc4ccccc4)nn3C)C2)s1
InChIInChI=1S/C22H23N7OS/c1-14-20(31-15(2)24-14)22(30)28-10-9-18-17(12-28)19(26-27(18)3)21-25-23-13-29(21)11-16-7-5-4-6-8-16/h4-8,13H,9-12H2,1-3H3
InChIKeyWSVPZKLSNDCEEE-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.00
Rot. Bonds4

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

[3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 91909469) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID91909469
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name[3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3c(c(-c4nncn4Cc4ccccc4)nn3C)C2)s1
InChIInChI=1S/C22H23N7OS/c1-14-20(31-15(2)24-14)22(30)28-10-9-18-17(12-28)19(26-27(18)3)21-25-23-13-29(21)11-16-7-5-4-6-8-16/h4-8,13H,9-12H2,1-3H3
InChIKeyWSVPZKLSNDCEEE-UHFFFAOYSA-N
XLogP3.00
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-4-methyl-2-(pyridin-4-yl) thiazole-5-carboxamide
CID 118538772
(4-fluorophenyl)(8-methyl-3-(4-methyl-2-phenylthiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482380
[(8R)-3-(2,5-dimethyl-1,3-thiazol-4-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549634
US9777000, Example 5.17
CID 90383090
US9777000, Example 5.28
CID 90383099
US9777000, Example 5.32
CID 90383101
US9777000, Example 5.33
CID 90383138
US9777000, Example 5.5
CID 90383206
US9777000, Example 5.6
CID 90383221
US9777000, Example 5.8
CID 90383248
US9777000, Example 2.6
CID 90383335
US9777000, Example 5.35
CID 90383418

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 91909469) is [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCc3c(c(-c4nncn4Cc4ccccc4)nn3C)C2)s1.
What is the InChIKey of [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is WSVPZKLSNDCEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-14-20(31-15(2)24-14)22(30)28-10-9-18-17(12-28)19(26-27(18)3)21-25-23-13-29(21)11-16-7-5-4-6-8-16/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 433.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 91909469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).