5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide

C14H18N4O2 — CID 102436309

IUPAC5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide
SMILESCCCCNC(=O)n1[nH]c(N)c(-c2ccccc2)c1=O
InChIInChI=1S/C14H18N4O2/c1-2-3-9-16-14(20)18-13(19)11(12(15)17-18)10-7-5-4-6-8-10/h4-8,17H,2-3,9,15H2,1H3,(H,16,20)
InChIKeyLLLORLAKWZEARK-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.78
Rot. Bonds4

About 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide

5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide (PubChem CID 102436309) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide
PubChem CID102436309
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide
SMILESCCCCNC(=O)n1[nH]c(N)c(-c2ccccc2)c1=O
InChIInChI=1S/C14H18N4O2/c1-2-3-9-16-14(20)18-13(19)11(12(15)17-18)10-7-5-4-6-8-10/h4-8,17H,2-3,9,15H2,1H3,(H,16,20)
InChIKeyLLLORLAKWZEARK-UHFFFAOYSA-N
XLogP1.78
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide?
The IUPAC name of 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide (CID 102436309) is 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide.
What is the SMILES notation for 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide?
The canonical SMILES for 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide is CCCCNC(=O)n1[nH]c(N)c(-c2ccccc2)c1=O.
What is the InChIKey of 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide?
The InChIKey is LLLORLAKWZEARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-3-9-16-14(20)18-13(19)11(12(15)17-18)10-7-5-4-6-8-10/h4-8,17H,2-3,9,15H2,1H3,(H,16,20).
What are the key properties of 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide?
5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-3-oxo-4-phenyl-1H-pyrazole-2-carboxamide is sourced from PubChem (CID 102436309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).