5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one

C18H19N7OS — CID 58935798

IUPAC5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one
SMILESCCc1cc(Nc2cc(C)[nH]n2)nc(CSc2ccc3[nH][nH]c(=O)c3c2)n1
InChIInChI=1S/C18H19N7OS/c1-3-11-7-15(20-16-6-10(2)22-24-16)21-17(19-11)9-27-12-4-5-14-13(8-12)18(26)25-23-14/h4-8H,3,9H2,1-2H3,(H2,23,25,26)(H2,19,20,21,22,24)
InChIKeyOFSWUDYWFQSUCJ-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.28
Rot. Bonds6

About 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one

5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one (PubChem CID 58935798) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one
PubChem CID58935798
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one
SMILESCCc1cc(Nc2cc(C)[nH]n2)nc(CSc2ccc3[nH][nH]c(=O)c3c2)n1
InChIInChI=1S/C18H19N7OS/c1-3-11-7-15(20-16-6-10(2)22-24-16)21-17(19-11)9-27-12-4-5-14-13(8-12)18(26)25-23-14/h4-8H,3,9H2,1-2H3,(H2,23,25,26)(H2,19,20,21,22,24)
InChIKeyOFSWUDYWFQSUCJ-UHFFFAOYSA-N
XLogP3.28
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one (CID 58935798) is 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one is CCc1cc(Nc2cc(C)[nH]n2)nc(CSc2ccc3[nH][nH]c(=O)c3c2)n1.
What is the InChIKey of 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one?
The InChIKey is OFSWUDYWFQSUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-3-11-7-15(20-16-6-10(2)22-24-16)21-17(19-11)9-27-12-4-5-14-13(8-12)18(26)25-23-14/h4-8H,3,9H2,1-2H3,(H2,23,25,26)(H2,19,20,21,22,24).
What are the key properties of 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one?
5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one has a molecular weight of 381.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylsulfanyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).