N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide

C19H24N6O3 — CID 5058971

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1
InChIInChI=1S/C19H24N6O3/c1-2-23-11-15(25(27)28)17(22-23)18(26)20-16-3-4-24(21-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,2,5-10H2,1H3,(H,20,21,26)
InChIKeyWEWGGNKGXXXULQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.19
Rot. Bonds5

About N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 5058971) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID5058971
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1
InChIInChI=1S/C19H24N6O3/c1-2-23-11-15(25(27)28)17(22-23)18(26)20-16-3-4-24(21-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,2,5-10H2,1H3,(H,20,21,26)
InChIKeyWEWGGNKGXXXULQ-UHFFFAOYSA-N
XLogP3.19
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 5058971) is N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is WEWGGNKGXXXULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-2-23-11-15(25(27)28)17(22-23)18(26)20-16-3-4-24(21-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,2,5-10H2,1H3,(H,20,21,26).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 5058971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).