6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one

C20H16N6OS — CID 58936128

IUPAC6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Nc2nc(Sc3ccc4c(=O)[nH][nH]c4c3)cc3ccccc23)n[nH]1
InChIInChI=1S/C20H16N6OS/c1-11-8-17(25-23-11)21-19-14-5-3-2-4-12(14)9-18(22-19)28-13-6-7-15-16(10-13)24-26-20(15)27/h2-10H,1H3,(H2,24,26,27)(H2,21,22,23,25)
InChIKeyRAYLSZMIDPMFOA-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.33
Rot. Bonds4

About 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one

6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58936128) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58936128
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Nc2nc(Sc3ccc4c(=O)[nH][nH]c4c3)cc3ccccc23)n[nH]1
InChIInChI=1S/C20H16N6OS/c1-11-8-17(25-23-11)21-19-14-5-3-2-4-12(14)9-18(22-19)28-13-6-7-15-16(10-13)24-26-20(15)27/h2-10H,1H3,(H2,24,26,27)(H2,21,22,23,25)
InChIKeyRAYLSZMIDPMFOA-UHFFFAOYSA-N
XLogP4.33
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58936128) is 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one is Cc1cc(Nc2nc(Sc3ccc4c(=O)[nH][nH]c4c3)cc3ccccc23)n[nH]1.
What is the InChIKey of 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is RAYLSZMIDPMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-11-8-17(25-23-11)21-19-14-5-3-2-4-12(14)9-18(22-19)28-13-6-7-15-16(10-13)24-26-20(15)27/h2-10H,1H3,(H2,24,26,27)(H2,21,22,23,25).
What are the key properties of 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 388.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(5-methyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).