5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

C21H18N8O — CID 58935769

IUPAC5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(Nc3nc(Nc4cc(C5CC5)[nH]n4)c4ccccc4n3)cc12
InChIInChI=1S/C21H18N8O/c30-20-14-9-12(7-8-16(14)26-29-20)22-21-23-15-4-2-1-3-13(15)19(25-21)24-18-10-17(27-28-18)11-5-6-11/h1-4,7-11H,5-6H2,(H2,26,29,30)(H3,22,23,24,25,27,28)
InChIKeyMHPUOHATTLFNJV-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.89
Rot. Bonds5

About 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one

5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 58935769) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
PubChem CID58935769
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(Nc3nc(Nc4cc(C5CC5)[nH]n4)c4ccccc4n3)cc12
InChIInChI=1S/C21H18N8O/c30-20-14-9-12(7-8-16(14)26-29-20)22-21-23-15-4-2-1-3-13(15)19(25-21)24-18-10-17(27-28-18)11-5-6-11/h1-4,7-11H,5-6H2,(H2,26,29,30)(H3,22,23,24,25,27,28)
InChIKeyMHPUOHATTLFNJV-UHFFFAOYSA-N
XLogP3.89
TPSA127.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one (CID 58935769) is 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(Nc3nc(Nc4cc(C5CC5)[nH]n4)c4ccccc4n3)cc12.
What is the InChIKey of 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is MHPUOHATTLFNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c30-20-14-9-12(7-8-16(14)26-29-20)22-21-23-15-4-2-1-3-13(15)19(25-21)24-18-10-17(27-28-18)11-5-6-11/h1-4,7-11H,5-6H2,(H2,26,29,30)(H3,22,23,24,25,27,28).
What are the key properties of 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one?
5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 398.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).