3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide

C8H13N3O2 — CID 126993674

IUPAC3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCC1=NN(C)C(=O)C1C(=O)NC
InChIInChI=1S/C8H13N3O2/c1-4-5-6(7(12)9-2)8(13)11(3)10-5/h6H,4H2,1-3H3,(H,9,12)
InChIKeyCQIFWXDPZLIXFR-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.41
Rot. Bonds2

About 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide

3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 126993674) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID126993674
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCC1=NN(C)C(=O)C1C(=O)NC
InChIInChI=1S/C8H13N3O2/c1-4-5-6(7(12)9-2)8(13)11(3)10-5/h6H,4H2,1-3H3,(H,9,12)
InChIKeyCQIFWXDPZLIXFR-UHFFFAOYSA-N
XLogP-0.41
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (CID 126993674) is 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is CCC1=NN(C)C(=O)C1C(=O)NC.
What is the InChIKey of 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is CQIFWXDPZLIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-5-6(7(12)9-2)8(13)11(3)10-5/h6H,4H2,1-3H3,(H,9,12).
What are the key properties of 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 183.21 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,1-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 126993674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).