(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

C19H21ClN6OS — CID 83273712

IUPAC(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
SMILESCCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2cccc(Cl)c2)CC3)n1C
InChIInChI=1S/C19H21ClN6OS/c1-4-28-19-22-21-17(24(19)2)16-14-11-26(9-8-15(14)25(3)23-16)18(27)12-6-5-7-13(20)10-12/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyJKVIZVXZHYJRRM-UHFFFAOYSA-N
MW416.94 g/mol
LogP3.18
Rot. Bonds4

About (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

(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 (PubChem CID 83273712) has the molecular formula C19H21ClN6OS and a molecular weight of 416.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID83273712
Molecular FormulaC19H21ClN6OS
Molecular Weight416.94 g/mol
Exact Mass416.12
IUPAC Name(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
SMILESCCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2cccc(Cl)c2)CC3)n1C
InChIInChI=1S/C19H21ClN6OS/c1-4-28-19-22-21-17(24(19)2)16-14-11-26(9-8-15(14)25(3)23-16)18(27)12-6-5-7-13(20)10-12/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyJKVIZVXZHYJRRM-UHFFFAOYSA-N
XLogP3.18
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2cccc(Cl)c2)CC3)n1C.
What is the InChIKey of (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?
The InChIKey is JKVIZVXZHYJRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6OS/c1-4-28-19-22-21-17(24(19)2)16-14-11-26(9-8-15(14)25(3)23-16)18(27)12-6-5-7-13(20)10-12/h5-7,10H,4,8-9,11H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 416.94 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 83273712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).