[3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone

C13H10F3N3O3 — CID 100654511

IUPAC[3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone
SMILESNc1nn(C(=O)C2=COCCO2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)7-1-2-9-8(5-7)11(17)18-19(9)12(20)10-6-21-3-4-22-10/h1-2,5-6H,3-4H2,(H2,17,18)
InChIKeyWQGGZVASOPCASN-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.17
Rot. Bonds1

About [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone

[3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone (PubChem CID 100654511) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone.

Molecular Properties

Compound Name[3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone
PubChem CID100654511
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name[3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone
SMILESNc1nn(C(=O)C2=COCCO2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)7-1-2-9-8(5-7)11(17)18-19(9)12(20)10-6-21-3-4-22-10/h1-2,5-6H,3-4H2,(H2,17,18)
InChIKeyWQGGZVASOPCASN-UHFFFAOYSA-N
XLogP2.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(trifluoromethyl)indazole-1-carboxylic acid
CID 21409193
methyl 3-amino-5-(trifluoromethyl)indazole-1-carboxylate
CID 54267084
N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 112806789
3-amino-5-(trifluoromethyl)indazole-2-carboxylic acid
CID 21409217
1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one
CID 154786908
N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41090864
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2649921
N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 99828587
3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
CID 123686404
N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide
CID 17476187
2-[3-iodo-5-(trifluoromethyl)indazol-1-yl]acetic acid
CID 71223421
(3,5-diamino-1,2,4-triazol-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 141124628

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone?
The IUPAC name of [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone (CID 100654511) is [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone.
What is the SMILES notation for [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone?
The canonical SMILES for [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone is Nc1nn(C(=O)C2=COCCO2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone?
The InChIKey is WQGGZVASOPCASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-13(15,16)7-1-2-9-8(5-7)11(17)18-19(9)12(20)10-6-21-3-4-22-10/h1-2,5-6H,3-4H2,(H2,17,18).
What are the key properties of [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone?
[3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone has a molecular weight of 313.24 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(trifluoromethyl)indazol-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone is sourced from PubChem (CID 100654511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).