1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C18H20F3N3O4S — CID 67088171

IUPAC1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)S(=O)(=O)NC1Cc2ccc(Cn3ncc(C(=O)O)c3C(F)(F)F)cc2C1
InChIInChI=1S/C18H20F3N3O4S/c1-10(2)29(27,28)23-14-6-12-4-3-11(5-13(12)7-14)9-24-16(18(19,20)21)15(8-22-24)17(25)26/h3-5,8,10,14,23H,6-7,9H2,1-2H3,(H,25,26)
InChIKeyHXSAADJKZJOHGA-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.44
Rot. Bonds6

About 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 67088171) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID67088171
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)S(=O)(=O)NC1Cc2ccc(Cn3ncc(C(=O)O)c3C(F)(F)F)cc2C1
InChIInChI=1S/C18H20F3N3O4S/c1-10(2)29(27,28)23-14-6-12-4-3-11(5-13(12)7-14)9-24-16(18(19,20)21)15(8-22-24)17(25)26/h3-5,8,10,14,23H,6-7,9H2,1-2H3,(H,25,26)
InChIKeyHXSAADJKZJOHGA-UHFFFAOYSA-N
XLogP2.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 67088171) is 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)S(=O)(=O)NC1Cc2ccc(Cn3ncc(C(=O)O)c3C(F)(F)F)cc2C1.
What is the InChIKey of 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is HXSAADJKZJOHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-10(2)29(27,28)23-14-6-12-4-3-11(5-13(12)7-14)9-24-16(18(19,20)21)15(8-22-24)17(25)26/h3-5,8,10,14,23H,6-7,9H2,1-2H3,(H,25,26).
What are the key properties of 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 431.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 67088171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).