[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid

C24H17BrCl3N5O3 — CID 122526177

About [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid

[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid (PubChem CID 122526177) has the molecular formula C24H17BrCl3N5O3 and a molecular weight of 609.70 g/mol. Its IUPAC name is [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid
• PubChem CID: 122526177
• Molecular Formula: C24H17BrCl3N5O3
• Molecular Weight: 609.70 g/mol
• Exact Mass: 606.96
• IUPAC Name: [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid
• SMILES: Cc1cc(Cl)cc(N(Cc2ccccc2Cl)C(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H17BrCl3N5O3/c1-13-9-15(26)10-18(32(24(35)36)12-14-5-2-3-6-16(14)27)21(13)30-23(34)19-11-20(25)31-33(19)22-17(28)7-4-8-29-22/h2-11H,12H2,1H3,(H,30,34)(H,35,36)
• InChIKey: FLDPOIMWCGMTSX-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid?

The IUPAC name of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid (CID 122526177) is [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid.

What is the SMILES notation for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid?

The canonical SMILES for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid is Cc1cc(Cl)cc(N(Cc2ccccc2Cl)C(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid?

The InChIKey is FLDPOIMWCGMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl3N5O3/c1-13-9-15(26)10-18(32(24(35)36)12-14-5-2-3-6-16(14)27)21(13)30-23(34)19-11-20(25)31-33(19)22-17(28)7-4-8-29-22/h2-11H,12H2,1H3,(H,30,34)(H,35,36).

What are the key properties of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid?

[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid has a molecular weight of 609.70 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid is sourced from PubChem (CID 122526177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).