2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide

C16H21N5O4 — CID 122152441

IUPAC2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide
SMILESNC(=O)C1(NC(=O)Cn2cc([N+](=O)[O-])cn2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21N5O4/c17-15(23)16(11-2-9-1-10(4-11)5-12(16)3-9)19-14(22)8-20-7-13(6-18-20)21(24)25/h6-7,9-12H,1-5,8H2,(H2,17,23)(H,19,22)
InChIKeyGRNDUNPDNOBGKU-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.59
Rot. Bonds5

About 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide

2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide (PubChem CID 122152441) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide
PubChem CID122152441
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide
SMILESNC(=O)C1(NC(=O)Cn2cc([N+](=O)[O-])cn2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21N5O4/c17-15(23)16(11-2-9-1-10(4-11)5-12(16)3-9)19-14(22)8-20-7-13(6-18-20)21(24)25/h6-7,9-12H,1-5,8H2,(H2,17,23)(H,19,22)
InChIKeyGRNDUNPDNOBGKU-UHFFFAOYSA-N
XLogP0.59
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
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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Related Compounds

N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 122152287
N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 104630428
N-(4-hydroxycyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 43417279
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 62527735
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544470

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide?
The IUPAC name of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide (CID 122152441) is 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide.
What is the SMILES notation for 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide?
The canonical SMILES for 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide is NC(=O)C1(NC(=O)Cn2cc([N+](=O)[O-])cn2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide?
The InChIKey is GRNDUNPDNOBGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c17-15(23)16(11-2-9-1-10(4-11)5-12(16)3-9)19-14(22)8-20-7-13(6-18-20)21(24)25/h6-7,9-12H,1-5,8H2,(H2,17,23)(H,19,22).
What are the key properties of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide?
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide is sourced from PubChem (CID 122152441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).