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

C21H21N7OS — CID 91920154

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCc3c(c(-c4nncn4-c4ccccc4)nn3C)C2)s1
InChIInChI=1S/C21H21N7OS/c1-13-19(30-14(2)23-13)21(29)27-10-9-17-16(11-27)18(25-26(17)3)20-24-22-12-28(20)15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3
InChIKeyDEGFIOXNYYKQDW-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.94
Rot. Bonds3

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

(2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 91920154) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID91920154
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCc3c(c(-c4nncn4-c4ccccc4)nn3C)C2)s1
InChIInChI=1S/C21H21N7OS/c1-13-19(30-14(2)23-13)21(29)27-10-9-17-16(11-27)18(25-26(17)3)20-24-22-12-28(20)15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3
InChIKeyDEGFIOXNYYKQDW-UHFFFAOYSA-N
XLogP2.94
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 91920154) is (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is Cc1nc(C)c(C(=O)N2CCc3c(c(-c4nncn4-c4ccccc4)nn3C)C2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is DEGFIOXNYYKQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-13-19(30-14(2)23-13)21(29)27-10-9-17-16(11-27)18(25-26(17)3)20-24-22-12-28(20)15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 419.51 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[1-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 91920154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).