(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

C19H21BrN6OS — CID 53011849

IUPAC(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
SMILESCCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccccc2Br)CC3)n1C
InChIInChI=1S/C19H21BrN6OS/c1-4-28-19-22-21-17(24(19)2)16-13-11-26(10-9-15(13)25(3)23-16)18(27)12-7-5-6-8-14(12)20/h5-8H,4,9-11H2,1-3H3
InChIKeyXZWPNWWZLGTBOG-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.29
Rot. Bonds4

About (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

(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 (PubChem CID 53011849) has the molecular formula C19H21BrN6OS and a molecular weight of 461.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53011849
Molecular FormulaC19H21BrN6OS
Molecular Weight461.39 g/mol
Exact Mass460.07
IUPAC Name(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
SMILESCCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccccc2Br)CC3)n1C
InChIInChI=1S/C19H21BrN6OS/c1-4-28-19-22-21-17(24(19)2)16-13-11-26(10-9-15(13)25(3)23-16)18(27)12-7-5-6-8-14(12)20/h5-8H,4,9-11H2,1-3H3
InChIKeyXZWPNWWZLGTBOG-UHFFFAOYSA-N
XLogP3.29
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

[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
(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
(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
(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
(3,4-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
(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
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
[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
[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
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
[3-(4-fluorophenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-phenylmethanone
CID 70450021
3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50834796

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccccc2Br)CC3)n1C.
What is the InChIKey of (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?
The InChIKey is XZWPNWWZLGTBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6OS/c1-4-28-19-22-21-17(24(19)2)16-13-11-26(10-9-15(13)25(3)23-16)18(27)12-7-5-6-8-14(12)20/h5-8H,4,9-11H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 461.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53011849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).