1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide

C18H30N4O3 — CID 46943644

IUPAC1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1
InChIInChI=1S/C18H30N4O3/c1-13-11-14(20-22(13)17(2,3)4)15(23)21-9-7-18(5,12-21)16(24)19-8-10-25-6/h11H,7-10,12H2,1-6H3,(H,19,24)
InChIKeyGYPVJQDCGYZHSS-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.56
Rot. Bonds5

About 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide

1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 46943644) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID46943644
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1
InChIInChI=1S/C18H30N4O3/c1-13-11-14(20-22(13)17(2,3)4)15(23)21-9-7-18(5,12-21)16(24)19-8-10-25-6/h11H,7-10,12H2,1-6H3,(H,19,24)
InChIKeyGYPVJQDCGYZHSS-UHFFFAOYSA-N
XLogP1.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide (CID 46943644) is 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide is COCCNC(=O)C1(C)CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1.
What is the InChIKey of 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is GYPVJQDCGYZHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-13-11-14(20-22(13)17(2,3)4)15(23)21-9-7-18(5,12-21)16(24)19-8-10-25-6/h11H,7-10,12H2,1-6H3,(H,19,24).
What are the key properties of 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46943644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).