N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

C21H28N6O3 — CID 19452147

IUPACN-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCN(Cc1ccn(C)n1)C(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C21H28N6O3/c1-24(12-17-3-4-25(2)23-17)19(28)10-20-6-15-5-16(7-20)9-21(8-15,14-20)26-13-18(11-22-26)27(29)30/h3-4,11,13,15-16H,5-10,12,14H2,1-2H3
InChIKeyINBXQOODNFPMGI-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.87
Rot. Bonds6

About N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19452147) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19452147
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCN(Cc1ccn(C)n1)C(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C21H28N6O3/c1-24(12-17-3-4-25(2)23-17)19(28)10-20-6-15-5-16(7-20)9-21(8-15,14-20)26-13-18(11-22-26)27(29)30/h3-4,11,13,15-16H,5-10,12,14H2,1-2H3
InChIKeyINBXQOODNFPMGI-UHFFFAOYSA-N
XLogP2.87
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19452147) is N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is CN(Cc1ccn(C)n1)C(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is INBXQOODNFPMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-24(12-17-3-4-25(2)23-17)19(28)10-20-6-15-5-16(7-20)9-21(8-15,14-20)26-13-18(11-22-26)27(29)30/h3-4,11,13,15-16H,5-10,12,14H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19452147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).