N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

C22H25ClN4O3 — CID 164622340

IUPACN-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cn2nc(C)cc2C)o1
InChIInChI=1S/C22H25ClN4O3/c1-4-5-10-24-21(28)18-12-16(23)6-8-19(18)25-22(29)20-9-7-17(30-20)13-27-15(3)11-14(2)26-27/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyUQQNDJZROLSCDJ-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.58
Rot. Bonds8

About N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 164622340) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID164622340
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cn2nc(C)cc2C)o1
InChIInChI=1S/C22H25ClN4O3/c1-4-5-10-24-21(28)18-12-16(23)6-8-19(18)25-22(29)20-9-7-17(30-20)13-27-15(3)11-14(2)26-27/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyUQQNDJZROLSCDJ-UHFFFAOYSA-N
XLogP4.58
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (CID 164622340) is N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is CCCCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cn2nc(C)cc2C)o1.
What is the InChIKey of N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is UQQNDJZROLSCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-4-5-10-24-21(28)18-12-16(23)6-8-19(18)25-22(29)20-9-7-17(30-20)13-27-15(3)11-14(2)26-27/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylcarbamoyl)-4-chlorophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 164622340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).