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

C28H29Cl2N3O3 — CID 19396034

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

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide (PubChem CID 19396034) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19396034
• Molecular Formula: C28H29Cl2N3O3
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.16
• IUPAC Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C28H29Cl2N3O3/c1-16(2)23-13-24(30)17(3)11-26(23)35-15-22-9-10-25(36-22)28(34)31-27-18(4)32-33(19(27)5)14-20-7-6-8-21(29)12-20/h6-13,16H,14-15H2,1-5H3,(H,31,34)
• InChIKey: DYIDXKZDWJEKEW-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide (CID 19396034) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)c(C(C)C)cc1Cl.

What is the InChIKey of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?

The InChIKey is DYIDXKZDWJEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-16(2)23-13-24(30)17(3)11-26(23)35-15-22-9-10-25(36-22)28(34)31-27-18(4)32-33(19(27)5)14-20-7-6-8-21(29)12-20/h6-13,16H,14-15H2,1-5H3,(H,31,34).

What are the key properties of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide has a molecular weight of 526.46 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19396034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).