3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one

C14H12F3N3O — CID 10541884

IUPAC3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one
SMILESO=C1CCCc2[nH]nc(Nc3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)8-4-6-9(7-5-8)18-13-12-10(19-20-13)2-1-3-11(12)21/h4-7H,1-3H2,(H2,18,19,20)
InChIKeyYCHOZJNQCWSVBZ-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.69
Rot. Bonds2

About 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one

3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one (PubChem CID 10541884) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one
PubChem CID10541884
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one
SMILESO=C1CCCc2[nH]nc(Nc3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)8-4-6-9(7-5-8)18-13-12-10(19-20-13)2-1-3-11(12)21/h4-7H,1-3H2,(H2,18,19,20)
InChIKeyYCHOZJNQCWSVBZ-UHFFFAOYSA-N
XLogP3.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-(4-fluorophenyl)-1H-pyrazol-3-ylamino)benzamide
CID 44588220
3-Methyl-1-phenyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-ol
CID 135484673
(4,5,6,7-Tetrahydro-1H-indazol-3-yl)-(4-trifluoromethyl-phenyl)-amine
CID 10540764
(3-anilino-5-methyl-1H-pyrazol-4-yl)-phenylmethanone
CID 42600706
N-[3-[(5-ethyl-1H-pyrazol-3-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 124111207
4-[(4-fluoro-1H-indazol-3-yl)amino]-N-methylbenzamide
CID 176432172
3-[(4-fluorophenyl)amino]-1-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16457563
N,5-dimethyl-3-[2-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxamide
CID 71845871
6-ethyl-3-methyl-1-[2-(trifluoromethyl)phenyl]-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135623501
3-[3-[3-(trifluoromethyl)anilino]-1H-pyrazol-5-yl]cyclopentan-1-one
CID 9879685
4-amino-N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965782
N-(5-(3,5-Difluorobenzoyl)-1H-indazol-3-yl)-2,2,2-trifluoroacetamide
CID 86647613

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one?
The IUPAC name of 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one (CID 10541884) is 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one?
The canonical SMILES for 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one is O=C1CCCc2[nH]nc(Nc3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one?
The InChIKey is YCHOZJNQCWSVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-14(16,17)8-4-6-9(7-5-8)18-13-12-10(19-20-13)2-1-3-11(12)21/h4-7H,1-3H2,(H2,18,19,20).
What are the key properties of 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one?
3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one has a molecular weight of 295.26 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)anilino]-1,5,6,7-tetrahydroindazol-4-one is sourced from PubChem (CID 10541884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).