1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

About 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139398280) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name	1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID	139398280
Molecular Formula	C22H27N5OS
Molecular Weight	409.56 g/mol
Exact Mass	409.19
IUPAC Name	1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILES	CSNC1=CC(c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)=CCC1
InChI	InChI=1S/C22H27N5OS/c1-15(28)27-12-11-21-20(14-27)22(24-26(21)2)23-18-9-7-16(8-10-18)17-5-4-6-19(13-17)25-29-3/h5,7-10,13,25H,4,6,11-12,14H2,1-3H3,(H,23,24)
InChIKey	WPUPAXZKXIBNQO-UHFFFAOYSA-N
XLogP	4.00
TPSA	62.19 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139398280) is 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CSNC1=CC(c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)=CCC1.

What is the InChIKey of 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is WPUPAXZKXIBNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15(28)27-12-11-21-20(14-27)22(24-26(21)2)23-18-9-7-16(8-10-18)17-5-4-6-19(13-17)25-29-3/h5,7-10,13,25H,4,6,11-12,14H2,1-3H3,(H,23,24).

What are the key properties of 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 409.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-3-[4-[5-(methylsulfanylamino)cyclohexa-1,5-dien-1-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139398280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).