N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide

C13H17N3O2 — CID 122568418

IUPACN-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(-c2cn[nH]c2C)o1
InChIInChI=1S/C13H17N3O2/c1-3-4-7-14-13(17)12-6-5-11(18-12)10-8-15-16-9(10)2/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyWJQGIXKPWKRROE-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.51
Rot. Bonds5

About N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide

N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide (PubChem CID 122568418) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide
PubChem CID122568418
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(-c2cn[nH]c2C)o1
InChIInChI=1S/C13H17N3O2/c1-3-4-7-14-13(17)12-6-5-11(18-12)10-8-15-16-9(10)2/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyWJQGIXKPWKRROE-UHFFFAOYSA-N
XLogP2.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide?
The IUPAC name of N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide (CID 122568418) is N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide?
The canonical SMILES for N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide is CCCCNC(=O)c1ccc(-c2cn[nH]c2C)o1.
What is the InChIKey of N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide?
The InChIKey is WJQGIXKPWKRROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-4-7-14-13(17)12-6-5-11(18-12)10-8-15-16-9(10)2/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide?
N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(5-methyl-1H-pyrazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 122568418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).