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

C25H16F3N7O — CID 58935952

IUPAC5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4[nH]ncc4-c4ccccc4)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C25H16F3N7O/c26-25(27,28)20-15(10-11-18-19(20)24(36)35-33-18)22-30-17-9-5-4-8-14(17)21(31-22)32-23-16(12-29-34-23)13-6-2-1-3-7-13/h1-12H,(H2,33,35,36)(H2,29,30,31,32,34)
InChIKeyVJTMHFLKPVYPDB-UHFFFAOYSA-N
MW487.45 g/mol
LogP5.62
Rot. Bonds4

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

5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935952) has the molecular formula C25H16F3N7O and a molecular weight of 487.45 g/mol. Its IUPAC name is 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935952
Molecular FormulaC25H16F3N7O
Molecular Weight487.45 g/mol
Exact Mass487.14
IUPAC Name5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4[nH]ncc4-c4ccccc4)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C25H16F3N7O/c26-25(27,28)20-15(10-11-18-19(20)24(36)35-33-18)22-30-17-9-5-4-8-14(17)21(31-22)32-23-16(12-29-34-23)13-6-2-1-3-7-13/h1-12H,(H2,33,35,36)(H2,29,30,31,32,34)
InChIKeyVJTMHFLKPVYPDB-UHFFFAOYSA-N
XLogP5.62
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935952) is 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc(Nc4[nH]ncc4-c4ccccc4)c4ccccc4n3)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is VJTMHFLKPVYPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N7O/c26-25(27,28)20-15(10-11-18-19(20)24(36)35-33-18)22-30-17-9-5-4-8-14(17)21(31-22)32-23-16(12-29-34-23)13-6-2-1-3-7-13/h1-12H,(H2,33,35,36)(H2,29,30,31,32,34).
What are the key properties of 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 487.45 g/mol, XLogP of 5.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-phenyl-1H-pyrazol-5-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).