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

C22H18N6OS — CID 58936189

IUPAC6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Sc3cc4ccccc4c(Nc4cc(C5CC5)[nH]n4)n3)ccc12
InChIInChI=1S/C22H18N6OS/c29-22-16-8-7-14(10-18(16)26-28-22)30-20-9-13-3-1-2-4-15(13)21(24-20)23-19-11-17(25-27-19)12-5-6-12/h1-4,7-12H,5-6H2,(H2,26,28,29)(H2,23,24,25,27)
InChIKeyPEXPMXZAFZVYMG-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.90
Rot. Bonds5

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

6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58936189) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58936189
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Sc3cc4ccccc4c(Nc4cc(C5CC5)[nH]n4)n3)ccc12
InChIInChI=1S/C22H18N6OS/c29-22-16-8-7-14(10-18(16)26-28-22)30-20-9-13-3-1-2-4-15(13)21(24-20)23-19-11-17(25-27-19)12-5-6-12/h1-4,7-12H,5-6H2,(H2,26,28,29)(H2,23,24,25,27)
InChIKeyPEXPMXZAFZVYMG-UHFFFAOYSA-N
XLogP4.90
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58936189) is 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Sc3cc4ccccc4c(Nc4cc(C5CC5)[nH]n4)n3)ccc12.
What is the InChIKey of 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is PEXPMXZAFZVYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c29-22-16-8-7-14(10-18(16)26-28-22)30-20-9-13-3-1-2-4-15(13)21(24-20)23-19-11-17(25-27-19)12-5-6-12/h1-4,7-12H,5-6H2,(H2,26,28,29)(H2,23,24,25,27).
What are the key properties of 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 414.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]isoquinolin-3-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).