6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

C22H19N7O2S — CID 58936102

IUPAC6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCOc1cccc2c(Nc3cc(C4CC4)[nH]n3)nc(Sc3ccc4c(=O)[nH][nH]c4c3)nc12
InChIInChI=1S/C22H19N7O2S/c1-31-17-4-2-3-14-19(17)24-22(32-12-7-8-13-16(9-12)27-29-21(13)30)25-20(14)23-18-10-15(26-28-18)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyWQAYZIVYUHIZIF-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.30
Rot. Bonds6

About 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58936102) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58936102
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCOc1cccc2c(Nc3cc(C4CC4)[nH]n3)nc(Sc3ccc4c(=O)[nH][nH]c4c3)nc12
InChIInChI=1S/C22H19N7O2S/c1-31-17-4-2-3-14-19(17)24-22(32-12-7-8-13-16(9-12)27-29-21(13)30)25-20(14)23-18-10-15(26-28-18)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyWQAYZIVYUHIZIF-UHFFFAOYSA-N
XLogP4.30
TPSA124.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58936102) is 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is COc1cccc2c(Nc3cc(C4CC4)[nH]n3)nc(Sc3ccc4c(=O)[nH][nH]c4c3)nc12.
What is the InChIKey of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is WQAYZIVYUHIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-31-17-4-2-3-14-19(17)24-22(32-12-7-8-13-16(9-12)27-29-21(13)30)25-20(14)23-18-10-15(26-28-18)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H2,27,29,30)(H2,23,24,25,26,28).
What are the key properties of 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 445.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-8-methoxyquinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).