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

C31H20F3N7O — CID 58935906

IUPAC5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c(-c5ccccc5)c4-c4ccccc4)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C31H20F3N7O/c32-31(33,34)25-20(15-16-22-24(25)30(42)41-38-22)28-35-21-14-8-7-13-19(21)27(36-28)37-29-23(17-9-3-1-4-10-17)26(39-40-29)18-11-5-2-6-12-18/h1-16H,(H2,38,41,42)(H2,35,36,37,39,40)
InChIKeyRIIHKXXCTIBUCV-UHFFFAOYSA-N
MW563.54 g/mol
LogP7.29
Rot. Bonds5

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

5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935906) has the molecular formula C31H20F3N7O and a molecular weight of 563.54 g/mol. Its IUPAC name is 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935906
Molecular FormulaC31H20F3N7O
Molecular Weight563.54 g/mol
Exact Mass563.17
IUPAC Name5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c(-c5ccccc5)c4-c4ccccc4)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C31H20F3N7O/c32-31(33,34)25-20(15-16-22-24(25)30(42)41-38-22)28-35-21-14-8-7-13-19(21)27(36-28)37-29-23(17-9-3-1-4-10-17)26(39-40-29)18-11-5-2-6-12-18/h1-16H,(H2,38,41,42)(H2,35,36,37,39,40)
InChIKeyRIIHKXXCTIBUCV-UHFFFAOYSA-N
XLogP7.29
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935906) is 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c(-c5ccccc5)c4-c4ccccc4)c4ccccc4n3)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is RIIHKXXCTIBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F3N7O/c32-31(33,34)25-20(15-16-22-24(25)30(42)41-38-22)28-35-21-14-8-7-13-19(21)27(36-28)37-29-23(17-9-3-1-4-10-17)26(39-40-29)18-11-5-2-6-12-18/h1-16H,(H2,38,41,42)(H2,35,36,37,39,40).
What are the key properties of 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 563.54 g/mol, XLogP of 7.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4,5-diphenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).