N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide

C21H24N4O3 — CID 86982699

IUPACN-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H24N4O3/c1-23(20-15-8-13-7-14(10-15)11-16(20)9-13)21(26)19-5-6-24(22-19)17-3-2-4-18(12-17)25(27)28/h2-6,12-16,20H,7-11H2,1H3
InChIKeyWKPPRJXOADRFGF-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.68
Rot. Bonds4

About N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 86982699) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID86982699
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H24N4O3/c1-23(20-15-8-13-7-14(10-15)11-16(20)9-13)21(26)19-5-6-24(22-19)17-3-2-4-18(12-17)25(27)28/h2-6,12-16,20H,7-11H2,1H3
InChIKeyWKPPRJXOADRFGF-UHFFFAOYSA-N
XLogP3.68
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 86982699) is N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide is CN(C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is WKPPRJXOADRFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-23(20-15-8-13-7-14(10-15)11-16(20)9-13)21(26)19-5-6-24(22-19)17-3-2-4-18(12-17)25(27)28/h2-6,12-16,20H,7-11H2,1H3.
What are the key properties of N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-N-methyl-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86982699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).