N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide

C23H37N3O — CID 162669733

IUPACN-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C23H37N3O/c1-5-6-7-8-26-20(22(2,3)4)12-19(25-26)21(27)24-23-13-16-9-17(14-23)11-18(10-16)15-23/h12,16-18H,5-11,13-15H2,1-4H3,(H,24,27)
InChIKeyBPPWXNZELNDCBF-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.07
Rot. Bonds6

About N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide

N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide (PubChem CID 162669733) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
PubChem CID162669733
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC NameN-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C23H37N3O/c1-5-6-7-8-26-20(22(2,3)4)12-19(25-26)21(27)24-23-13-16-9-17(14-23)11-18(10-16)15-23/h12,16-18H,5-11,13-15H2,1-4H3,(H,24,27)
InChIKeyBPPWXNZELNDCBF-UHFFFAOYSA-N
XLogP5.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide (CID 162669733) is N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C.
What is the InChIKey of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
The InChIKey is BPPWXNZELNDCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O/c1-5-6-7-8-26-20(22(2,3)4)12-19(25-26)21(27)24-23-13-16-9-17(14-23)11-18(10-16)15-23/h12,16-18H,5-11,13-15H2,1-4H3,(H,24,27).
What are the key properties of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide has a molecular weight of 371.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 162669733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).