methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate

C19H14BrCl3N6O4 — CID 59286905

About methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate

methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate (PubChem CID 59286905) has the molecular formula C19H14BrCl3N6O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate
• PubChem CID: 59286905
• Molecular Formula: C19H14BrCl3N6O4
• Molecular Weight: 576.62 g/mol
• Exact Mass: 573.93
• IUPAC Name: methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate
• SMILES: COC(=O)NNC(=O)c1cc(Cl)c(Cl)c(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C19H14BrCl3N6O4/c1-8-14(23)11(22)6-9(17(30)26-27-19(32)33-2)15(8)25-18(31)12-7-13(20)28-29(12)16-10(21)4-3-5-24-16/h3-7H,1-2H3,(H,25,31)(H,26,30)(H,27,32)
• InChIKey: XQMQXUWKWOWENN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate?

The IUPAC name of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate (CID 59286905) is methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate.

What is the SMILES notation for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate?

The canonical SMILES for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate is COC(=O)NNC(=O)c1cc(Cl)c(Cl)c(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate?

The InChIKey is XQMQXUWKWOWENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl3N6O4/c1-8-14(23)11(22)6-9(17(30)26-27-19(32)33-2)15(8)25-18(31)12-7-13(20)28-29(12)16-10(21)4-3-5-24-16/h3-7H,1-2H3,(H,25,31)(H,26,30)(H,27,32).

What are the key properties of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate?

methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate has a molecular weight of 576.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-4,5-dichloro-3-methylbenzoyl]amino]carbamate is sourced from PubChem (CID 59286905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).