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

C23H20F3N7O — CID 58935790

IUPAC5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESCC(C)(C)c1cc(Nc2nc(-c3ccc4[nH][nH]c(=O)c4c3C(F)(F)F)nc3ccccc23)n[nH]1
InChIInChI=1S/C23H20F3N7O/c1-22(2,3)15-10-16(32-31-15)28-19-11-6-4-5-7-13(11)27-20(29-19)12-8-9-14-17(21(34)33-30-14)18(12)23(24,25)26/h4-10H,1-3H3,(H2,30,33,34)(H2,27,28,29,31,32)
InChIKeySMYUALWTDHPWPM-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.25
Rot. Bonds3

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

5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935790) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935790
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESCC(C)(C)c1cc(Nc2nc(-c3ccc4[nH][nH]c(=O)c4c3C(F)(F)F)nc3ccccc23)n[nH]1
InChIInChI=1S/C23H20F3N7O/c1-22(2,3)15-10-16(32-31-15)28-19-11-6-4-5-7-13(11)27-20(29-19)12-8-9-14-17(21(34)33-30-14)18(12)23(24,25)26/h4-10H,1-3H3,(H2,30,33,34)(H2,27,28,29,31,32)
InChIKeySMYUALWTDHPWPM-UHFFFAOYSA-N
XLogP5.25
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935790) is 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is CC(C)(C)c1cc(Nc2nc(-c3ccc4[nH][nH]c(=O)c4c3C(F)(F)F)nc3ccccc23)n[nH]1.
What is the InChIKey of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is SMYUALWTDHPWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O/c1-22(2,3)15-10-16(32-31-15)28-19-11-6-4-5-7-13(11)27-20(29-19)12-8-9-14-17(21(34)33-30-14)18(12)23(24,25)26/h4-10H,1-3H3,(H2,30,33,34)(H2,27,28,29,31,32).
What are the key properties of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 467.46 g/mol, XLogP of 5.25, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).