1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide

C13H23N3O2 — CID 70735757

IUPAC1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)C)cc1C(=O)NCCCOC
InChIInChI=1S/C13H23N3O2/c1-5-16-12(9-11(15-16)10(2)3)13(17)14-7-6-8-18-4/h9-10H,5-8H2,1-4H3,(H,14,17)
InChIKeyOQUQBIIYMCYOSL-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.79
Rot. Bonds7

About 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide

1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 70735757) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID70735757
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)C)cc1C(=O)NCCCOC
InChIInChI=1S/C13H23N3O2/c1-5-16-12(9-11(15-16)10(2)3)13(17)14-7-6-8-18-4/h9-10H,5-8H2,1-4H3,(H,14,17)
InChIKeyOQUQBIIYMCYOSL-UHFFFAOYSA-N
XLogP1.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

LmCPB-IN-1
CID 145974244
N,3-ditert-butyl-1-pentylpyrazole-5-carboxamide
CID 141747275
(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
CID 146672995
1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)azepane-4-carboxamide
CID 49778457
5-tert-butyl-1-(5-fluoropentyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162643461
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162660749
5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162664184
5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162665317
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162665461
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
CID 162667765
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
CID 162668036
methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 162668127

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide (CID 70735757) is 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide is CCn1nc(C(C)C)cc1C(=O)NCCCOC.
What is the InChIKey of 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is OQUQBIIYMCYOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-16-12(9-11(15-16)10(2)3)13(17)14-7-6-8-18-4/h9-10H,5-8H2,1-4H3,(H,14,17).
What are the key properties of 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide?
1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-methoxypropyl)-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 70735757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).