4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C23H27ClN4O2 — CID 46896675

IUPAC4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCc2ccccc21
InChIInChI=1S/C23H27ClN4O2/c1-27-22(28-7-6-14-4-2-3-5-17(14)28)18(24)20(26-27)21(29)25-19-15-8-13-9-16(19)12-23(30,10-13)11-15/h2-5,13,15-16,19,30H,6-12H2,1H3,(H,25,29)
InChIKeyAGFLPLCATBYILP-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.44
Rot. Bonds3

About 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46896675) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46896675
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCc2ccccc21
InChIInChI=1S/C23H27ClN4O2/c1-27-22(28-7-6-14-4-2-3-5-17(14)28)18(24)20(26-27)21(29)25-19-15-8-13-9-16(19)12-23(30,10-13)11-15/h2-5,13,15-16,19,30H,6-12H2,1H3,(H,25,29)
InChIKeyAGFLPLCATBYILP-UHFFFAOYSA-N
XLogP3.44
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46896675) is 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CCc2ccccc21.
What is the InChIKey of 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is AGFLPLCATBYILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-27-22(28-7-6-14-4-2-3-5-17(14)28)18(24)20(26-27)21(29)25-19-15-8-13-9-16(19)12-23(30,10-13)11-15/h2-5,13,15-16,19,30H,6-12H2,1H3,(H,25,29).
What are the key properties of 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46896675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).