(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

C17H19BrN6O2S — CID 53019475

IUPAC(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
SMILESCCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccc(Br)o2)CC3)n1C
InChIInChI=1S/C17H19BrN6O2S/c1-4-27-17-20-19-15(22(17)2)14-10-9-24(8-7-11(10)23(3)21-14)16(25)12-5-6-13(18)26-12/h5-6H,4,7-9H2,1-3H3
InChIKeyYVESGAONEDCYDE-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.88
Rot. Bonds4

About (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

(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 (PubChem CID 53019475) has the molecular formula C17H19BrN6O2S and a molecular weight of 451.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53019475
Molecular FormulaC17H19BrN6O2S
Molecular Weight451.35 g/mol
Exact Mass450.05
IUPAC Name(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
SMILESCCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccc(Br)o2)CC3)n1C
InChIInChI=1S/C17H19BrN6O2S/c1-4-27-17-20-19-15(22(17)2)14-10-9-24(8-7-11(10)23(3)21-14)16(25)12-5-6-13(18)26-12/h5-6H,4,7-9H2,1-3H3
InChIKeyYVESGAONEDCYDE-UHFFFAOYSA-N
XLogP2.88
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccc(Br)o2)CC3)n1C.
What is the InChIKey of (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?
The InChIKey is YVESGAONEDCYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O2S/c1-4-27-17-20-19-15(22(17)2)14-10-9-24(8-7-11(10)23(3)21-14)16(25)12-5-6-13(18)26-12/h5-6H,4,7-9H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 451.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53019475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).