N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide

C26H35N3O — CID 137332305

IUPACN-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1-c1ccccc1
InChIInChI=1S/C26H35N3O/c1-3-4-8-11-29-24(22-9-6-5-7-10-22)18(2)23(28-29)25(30)27-26-15-19-12-20(16-26)14-21(13-19)17-26/h5-7,9-10,19-21H,3-4,8,11-17H2,1-2H3,(H,27,30)
InChIKeyDQKSDXWRASQZQU-UHFFFAOYSA-N
MW405.59 g/mol
LogP5.75
Rot. Bonds7

About N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide

N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide (PubChem CID 137332305) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide
PubChem CID137332305
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC NameN-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1-c1ccccc1
InChIInChI=1S/C26H35N3O/c1-3-4-8-11-29-24(22-9-6-5-7-10-22)18(2)23(28-29)25(30)27-26-15-19-12-20(16-26)14-21(13-19)17-26/h5-7,9-10,19-21H,3-4,8,11-17H2,1-2H3,(H,27,30)
InChIKeyDQKSDXWRASQZQU-UHFFFAOYSA-N
XLogP5.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.75
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)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide (CID 137332305) is N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1-c1ccccc1.
What is the InChIKey of N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide?
The InChIKey is DQKSDXWRASQZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-3-4-8-11-29-24(22-9-6-5-7-10-22)18(2)23(28-29)25(30)27-26-15-19-12-20(16-26)14-21(13-19)17-26/h5-7,9-10,19-21H,3-4,8,11-17H2,1-2H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide?
N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide has a molecular weight of 405.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-methyl-1-pentyl-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 137332305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).