5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide

C30H28Cl2N4O3 — CID 154055851

About 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide

5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide (PubChem CID 154055851) has the molecular formula C30H28Cl2N4O3 and a molecular weight of 563.49 g/mol. Its IUPAC name is 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
• PubChem CID: 154055851
• Molecular Formula: C30H28Cl2N4O3
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.15
• IUPAC Name: 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
• SMILES: CCc1ccc(C(=O)Nc2ccc(-c3cc(C4CCC4)n(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)c(O)c2)cc1
• InChI: InChI=1S/C30H28Cl2N4O3/c1-2-18-6-9-21(10-7-18)29(38)34-22-11-12-23(28(37)15-22)26-16-27(20-4-3-5-20)36(35-26)30(39)33-17-19-8-13-24(31)25(32)14-19/h6-16,20,37H,2-5,17H2,1H3,(H,33,39)(H,34,38)
• InChIKey: CGVDXGNREUSVPE-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide (CID 154055851) is 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide is CCc1ccc(C(=O)Nc2ccc(-c3cc(C4CCC4)n(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)c(O)c2)cc1.

What is the InChIKey of 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?

The InChIKey is CGVDXGNREUSVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3/c1-2-18-6-9-21(10-7-18)29(38)34-22-11-12-23(28(37)15-22)26-16-27(20-4-3-5-20)36(35-26)30(39)33-17-19-8-13-24(31)25(32)14-19/h6-16,20,37H,2-5,17H2,1H3,(H,33,39)(H,34,38).

What are the key properties of 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?

5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide has a molecular weight of 563.49 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).