3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide

C19H28N4O3 — CID 4776536

IUPAC3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H28N4O3/c1-13-6-15(23(25)26)21-22(13)5-4-20-16(24)19-9-14-7-17(2,11-19)10-18(3,8-14)12-19/h6,14H,4-5,7-12H2,1-3H3,(H,20,24)
InChIKeyUVGYCWUUHQJFPF-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.21
Rot. Bonds5

About 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide

3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (PubChem CID 4776536) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
PubChem CID4776536
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H28N4O3/c1-13-6-15(23(25)26)21-22(13)5-4-20-16(24)19-9-14-7-17(2,11-19)10-18(3,8-14)12-19/h6,14H,4-5,7-12H2,1-3H3,(H,20,24)
InChIKeyUVGYCWUUHQJFPF-UHFFFAOYSA-N
XLogP3.21
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (CID 4776536) is 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is UVGYCWUUHQJFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13-6-15(23(25)26)21-22(13)5-4-20-16(24)19-9-14-7-17(2,11-19)10-18(3,8-14)12-19/h6,14H,4-5,7-12H2,1-3H3,(H,20,24).
What are the key properties of 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 4776536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).