1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide

C18H32N4O3 — CID 174772195

IUPAC1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCCCCCCCCCCCn1nc(CC)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C18H32N4O3/c1-3-5-6-7-8-9-10-11-12-13-14-21-17(18(19)23)16(22(24)25)15(4-2)20-21/h3-14H2,1-2H3,(H2,19,23)
InChIKeyDWSXTEFJQXKRBW-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.37
Rot. Bonds14

About 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide

1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 174772195) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID174772195
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCCCCCCCCCCCn1nc(CC)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C18H32N4O3/c1-3-5-6-7-8-9-10-11-12-13-14-21-17(18(19)23)16(22(24)25)15(4-2)20-21/h3-14H2,1-2H3,(H2,19,23)
InChIKeyDWSXTEFJQXKRBW-UHFFFAOYSA-N
XLogP4.37
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide (CID 174772195) is 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide is CCCCCCCCCCCCn1nc(CC)c([N+](=O)[O-])c1C(N)=O.
What is the InChIKey of 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is DWSXTEFJQXKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-3-5-6-7-8-9-10-11-12-13-14-21-17(18(19)23)16(22(24)25)15(4-2)20-21/h3-14H2,1-2H3,(H2,19,23).
What are the key properties of 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide?
1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 174772195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).