1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide

C21H24N4O4 — CID 12005195

IUPAC1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c1-29-17-4-2-16(3-5-17)22-20(26)19-18(25(27)28)12-24(23-19)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,22,26)
InChIKeySDIBOXSQFZTZIU-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.98
Rot. Bonds5

About 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide (PubChem CID 12005195) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide
PubChem CID12005195
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c1-29-17-4-2-16(3-5-17)22-20(26)19-18(25(27)28)12-24(23-19)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,22,26)
InChIKeySDIBOXSQFZTZIU-UHFFFAOYSA-N
XLogP3.98
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide (CID 12005195) is 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide is COc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is SDIBOXSQFZTZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-29-17-4-2-16(3-5-17)22-20(26)19-18(25(27)28)12-24(23-19)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,22,26).
What are the key properties of 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 12005195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).