1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide

C23H24ClN3O2 — CID 86937545

IUPAC1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC2CCc3c(O)cccc32)c(-c2ccccc2Cl)n1
InChIInChI=1S/C23H24ClN3O2/c1-23(2,3)27-13-17(21(26-27)16-7-4-5-9-18(16)24)22(29)25-19-12-11-15-14(19)8-6-10-20(15)28/h4-10,13,19,28H,11-12H2,1-3H3,(H,25,29)
InChIKeyGSUAAUQMNNYPLU-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.08
Rot. Bonds3

About 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide

1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide (PubChem CID 86937545) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide
PubChem CID86937545
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC2CCc3c(O)cccc32)c(-c2ccccc2Cl)n1
InChIInChI=1S/C23H24ClN3O2/c1-23(2,3)27-13-17(21(26-27)16-7-4-5-9-18(16)24)22(29)25-19-12-11-15-14(19)8-6-10-20(15)28/h4-10,13,19,28H,11-12H2,1-3H3,(H,25,29)
InChIKeyGSUAAUQMNNYPLU-UHFFFAOYSA-N
XLogP5.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide (CID 86937545) is 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NC2CCc3c(O)cccc32)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide?
The InChIKey is GSUAAUQMNNYPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-23(2,3)27-13-17(21(26-27)16-7-4-5-9-18(16)24)22(29)25-19-12-11-15-14(19)8-6-10-20(15)28/h4-10,13,19,28H,11-12H2,1-3H3,(H,25,29).
What are the key properties of 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide?
1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 86937545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).