1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid

C24H21F6N5O2 — CID 175374847

IUPAC1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid
SMILESCC(C)n1nc(C(F)(F)F)c2cc(C#N)ccc21.CC(C)n1nc(C(F)(F)F)c2cc(C(=O)O)ccc21
InChIInChI=1S/C12H10F3N3.C12H11F3N2O2/c1-7(2)18-10-4-3-8(6-16)5-9(10)11(17-18)12(13,14)15;1-6(2)17-9-4-3-7(11(18)19)5-8(9)10(16-17)12(13,14)15/h3-5,7H,1-2H3;3-6H,1-2H3,(H,18,19)
InChIKeyCPOMJAXCPLIHGF-UHFFFAOYSA-N
MW525.45 g/mol
LogP6.84
Rot. Bonds3

About 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid

1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid (PubChem CID 175374847) has the molecular formula C24H21F6N5O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid
PubChem CID175374847
Molecular FormulaC24H21F6N5O2
Molecular Weight525.45 g/mol
Exact Mass525.16
IUPAC Name1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid
SMILESCC(C)n1nc(C(F)(F)F)c2cc(C#N)ccc21.CC(C)n1nc(C(F)(F)F)c2cc(C(=O)O)ccc21
InChIInChI=1S/C12H10F3N3.C12H11F3N2O2/c1-7(2)18-10-4-3-8(6-16)5-9(10)11(17-18)12(13,14)15;1-6(2)17-9-4-3-7(11(18)19)5-8(9)10(16-17)12(13,14)15/h3-5,7H,1-2H3;3-6H,1-2H3,(H,18,19)
InChIKeyCPOMJAXCPLIHGF-UHFFFAOYSA-N
XLogP6.84
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyano-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxylic acid
CID 162680923
3-methyl-1-propan-2-ylindazole-6-carboxylic acid
CID 84724341
3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175803
3-cyano-2-methylindazole-5-carboxylic acid;ethane
CID 170759805
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
CID 82769135
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577
3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid
CID 84687432
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
CID 69201408
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid (CID 175374847) is 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid is CC(C)n1nc(C(F)(F)F)c2cc(C#N)ccc21.CC(C)n1nc(C(F)(F)F)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid?
The InChIKey is CPOMJAXCPLIHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3.C12H11F3N2O2/c1-7(2)18-10-4-3-8(6-16)5-9(10)11(17-18)12(13,14)15;1-6(2)17-9-4-3-7(11(18)19)5-8(9)10(16-17)12(13,14)15/h3-5,7H,1-2H3;3-6H,1-2H3,(H,18,19).
What are the key properties of 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid?
1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid has a molecular weight of 525.45 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethyl)indazole-5-carbonitrile;1-propan-2-yl-3-(trifluoromethyl)indazole-5-carboxylic acid is sourced from PubChem (CID 175374847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).