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

C23H14F3N7OS — CID 58935871

IUPAC5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4cc(-c5cccs5)[nH]n4)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C23H14F3N7OS/c24-23(25,26)19-12(7-8-14-18(19)22(34)33-30-14)21-27-13-5-2-1-4-11(13)20(29-21)28-17-10-15(31-32-17)16-6-3-9-35-16/h1-10H,(H2,30,33,34)(H2,27,28,29,31,32)
InChIKeyVXZJKEXZMVQHAN-UHFFFAOYSA-N
MW493.47 g/mol
LogP5.68
Rot. Bonds4

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

5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935871) has the molecular formula C23H14F3N7OS and a molecular weight of 493.47 g/mol. Its IUPAC name is 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935871
Molecular FormulaC23H14F3N7OS
Molecular Weight493.47 g/mol
Exact Mass493.09
IUPAC Name5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4cc(-c5cccs5)[nH]n4)c4ccccc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C23H14F3N7OS/c24-23(25,26)19-12(7-8-14-18(19)22(34)33-30-14)21-27-13-5-2-1-4-11(13)20(29-21)28-17-10-15(31-32-17)16-6-3-9-35-16/h1-10H,(H2,30,33,34)(H2,27,28,29,31,32)
InChIKeyVXZJKEXZMVQHAN-UHFFFAOYSA-N
XLogP5.68
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935871) is 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc(Nc4cc(-c5cccs5)[nH]n4)c4ccccc4n3)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is VXZJKEXZMVQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N7OS/c24-23(25,26)19-12(7-8-14-18(19)22(34)33-30-14)21-27-13-5-2-1-4-11(13)20(29-21)28-17-10-15(31-32-17)16-6-3-9-35-16/h1-10H,(H2,30,33,34)(H2,27,28,29,31,32).
What are the key properties of 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 493.47 g/mol, XLogP of 5.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).