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

C10H17N3O2 — CID 86781762

IUPACN-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)C1C(=O)N(C)N=C1C
InChIInChI=1S/C10H17N3O2/c1-4-5-6-11-9(14)8-7(2)12-13(3)10(8)15/h8H,4-6H2,1-3H3,(H,11,14)
InChIKeyXIPRFHCAJCPPFB-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.37
Rot. Bonds4

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

N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 86781762) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID86781762
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC NameN-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)C1C(=O)N(C)N=C1C
InChIInChI=1S/C10H17N3O2/c1-4-5-6-11-9(14)8-7(2)12-13(3)10(8)15/h8H,4-6H2,1-3H3,(H,11,14)
InChIKeyXIPRFHCAJCPPFB-UHFFFAOYSA-N
XLogP0.37
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (CID 86781762) is N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is CCCCNC(=O)C1C(=O)N(C)N=C1C.
What is the InChIKey of N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is XIPRFHCAJCPPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-5-6-11-9(14)8-7(2)12-13(3)10(8)15/h8H,4-6H2,1-3H3,(H,11,14).
What are the key properties of N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 211.26 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 86781762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).