N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

C27H28N4O4 — CID 19452561

About N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19452561) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 19452561
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
• SMILES: Cn1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)o3)c2)n1
• InChI: InChI=1S/C27H28N4O4/c1-27(2,3)18-8-10-21(11-9-18)34-17-22-12-13-24(35-22)26(33)29-20-7-5-6-19(16-20)28-25(32)23-14-15-31(4)30-23/h5-16H,17H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: GYASWTKPHIMDSR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19452561) is N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)o3)c2)n1.

What is the InChIKey of N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?

The InChIKey is GYASWTKPHIMDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-27(2,3)18-8-10-21(11-9-18)34-17-22-12-13-24(35-22)26(33)29-20-7-5-6-19(16-20)28-25(32)23-14-15-31(4)30-23/h5-16H,17H2,1-4H3,(H,28,32)(H,29,33).

What are the key properties of N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?

N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19452561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).