[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C24H25BrCl2N6O5 — CID 157407799

About [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 157407799) has the molecular formula C24H25BrCl2N6O5 and a molecular weight of 628.31 g/mol. Its IUPAC name is [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• PubChem CID: 157407799
• Molecular Formula: C24H25BrCl2N6O5
• Molecular Weight: 628.31 g/mol
• Exact Mass: 626.04
• IUPAC Name: [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Cl
• InChI: InChI=1S/C24H25BrCl2N6O5/c1-13-7-8-17(16(26)10-13)30-23(35)20-19(25)21(27)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3/h5-10,14,28H,11-12H2,1-4H3,(H,30,35)
• InChIKey: ZFSSJFZLRLNBIG-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.31
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The IUPAC name of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 157407799) is [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The canonical SMILES for [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Cl.

What is the InChIKey of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The InChIKey is ZFSSJFZLRLNBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrCl2N6O5/c1-13-7-8-17(16(26)10-13)30-23(35)20-19(25)21(27)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3/h5-10,14,28H,11-12H2,1-4H3,(H,30,35).

What are the key properties of [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 628.31 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 157407799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).