5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide

C21H21ClN4O3 — CID 19448690

About 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide (PubChem CID 19448690) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
• PubChem CID: 19448690
• Molecular Formula: C21H21ClN4O3
• Molecular Weight: 412.88 g/mol
• Exact Mass: 412.13
• IUPAC Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3c(C#N)cnn3C)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-12(2)16-8-17(22)13(3)7-19(16)28-11-15-5-6-18(29-15)21(27)25-20-14(9-23)10-24-26(20)4/h5-8,10,12H,11H2,1-4H3,(H,25,27)
• InChIKey: QZGDGPYRYRZMDK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 93.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.88
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide (CID 19448690) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3c(C#N)cnn3C)o2)c(C(C)C)cc1Cl.

What is the InChIKey of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?

The InChIKey is QZGDGPYRYRZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-12(2)16-8-17(22)13(3)7-19(16)28-11-15-5-6-18(29-15)21(27)25-20-14(9-23)10-24-26(20)4/h5-8,10,12H,11H2,1-4H3,(H,25,27).

What are the key properties of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide is sourced from PubChem (CID 19448690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).