5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide

C30H28ClN3O3 — CID 19397917

About 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19397917) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19397917
• Molecular Formula: C30H28ClN3O3
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.18
• IUPAC Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc5ccccc45)c3)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C30H28ClN3O3/c1-19(2)26-14-27(31)20(3)13-29(26)36-18-24-11-12-28(37-24)30(35)33-23-15-32-34(17-23)16-22-9-6-8-21-7-4-5-10-25(21)22/h4-15,17,19H,16,18H2,1-3H3,(H,33,35)
• InChIKey: XQGYCUQXCAWWCX-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	7.59
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-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide (CID 19397917) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc5ccccc45)c3)o2)c(C(C)C)cc1Cl.

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

The InChIKey is XQGYCUQXCAWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c1-19(2)26-14-27(31)20(3)13-29(26)36-18-24-11-12-28(37-24)30(35)33-23-15-32-34(17-23)16-22-9-6-8-21-7-4-5-10-25(21)22/h4-15,17,19H,16,18H2,1-3H3,(H,33,35).

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

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 7.59, 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-(naphthalen-1-ylmethyl)pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19397917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).