3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C26H26N4O3 — CID 5241852

IUPAC3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26N4O3/c31-25(27-22-8-4-5-9-23(22)30(32)33)21-16-29(20-6-2-1-3-7-20)28-24(21)26-13-17-10-18(14-26)12-19(11-17)15-26/h1-9,16-19H,10-15H2,(H,27,31)
InChIKeyJHWCKTQBDDIQTD-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.50
Rot. Bonds5

About 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 5241852) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID5241852
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26N4O3/c31-25(27-22-8-4-5-9-23(22)30(32)33)21-16-29(20-6-2-1-3-7-20)28-24(21)26-13-17-10-18(14-26)12-19(11-17)15-26/h1-9,16-19H,10-15H2,(H,27,31)
InChIKeyJHWCKTQBDDIQTD-UHFFFAOYSA-N
XLogP5.50
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19473825
3-(1-adamantyl)-N-(4-cyano-1-methylpyrazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 19473841
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(4-fluorophenyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 4114034
3-(1-adamantyl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-phenylpyrazole-4-carboxamide
CID 19473746
3-(1-adamantyl)-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19396150
3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473788
3-(1-adamantyl)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709
3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19287426
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19473710
3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
CID 19473857

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 5241852) is 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1ccccc1[N+](=O)[O-])c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is JHWCKTQBDDIQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-25(27-22-8-4-5-9-23(22)30(32)33)21-16-29(20-6-2-1-3-7-20)28-24(21)26-13-17-10-18(14-26)12-19(11-17)15-26/h1-9,16-19H,10-15H2,(H,27,31).
What are the key properties of 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 5241852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).