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

C22H19N7O3 — CID 58935890

IUPAC6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one
SMILESCOc1ccc(-c2cc(Nc3cc(C)[nH]n3)nc(Oc3ccc4c(=O)[nH][nH]c4c3)n2)cc1
InChIInChI=1S/C22H19N7O3/c1-12-9-20(28-26-12)24-19-11-17(13-3-5-14(31-2)6-4-13)23-22(25-19)32-15-7-8-16-18(10-15)27-29-21(16)30/h3-11H,1-2H3,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyNKWLCISFLMJRFF-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.89
Rot. Bonds6

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

6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one (PubChem CID 58935890) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one
PubChem CID58935890
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one
SMILESCOc1ccc(-c2cc(Nc3cc(C)[nH]n3)nc(Oc3ccc4c(=O)[nH][nH]c4c3)n2)cc1
InChIInChI=1S/C22H19N7O3/c1-12-9-20(28-26-12)24-19-11-17(13-3-5-14(31-2)6-4-13)23-22(25-19)32-15-7-8-16-18(10-15)27-29-21(16)30/h3-11H,1-2H3,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyNKWLCISFLMJRFF-UHFFFAOYSA-N
XLogP3.89
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one (CID 58935890) is 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one is COc1ccc(-c2cc(Nc3cc(C)[nH]n3)nc(Oc3ccc4c(=O)[nH][nH]c4c3)n2)cc1.
What is the InChIKey of 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one?
The InChIKey is NKWLCISFLMJRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-12-9-20(28-26-12)24-19-11-17(13-3-5-14(31-2)6-4-13)23-22(25-19)32-15-7-8-16-18(10-15)27-29-21(16)30/h3-11H,1-2H3,(H2,27,29,30)(H2,23,24,25,26,28).
What are the key properties of 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one?
6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one has a molecular weight of 429.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).