ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate

C18H13BrCl3N5O3 — CID 140670356

About ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate

ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate (PubChem CID 140670356) has the molecular formula C18H13BrCl3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate
• PubChem CID: 140670356
• Molecular Formula: C18H13BrCl3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 530.93
• IUPAC Name: ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate
• SMILES: CCOC(=O)Nc1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C18H13BrCl3N5O3/c1-2-30-18(29)24-12-7-9(20)6-11(22)15(12)25-17(28)13-8-14(19)26-27(13)16-10(21)4-3-5-23-16/h3-8H,2H2,1H3,(H,24,29)(H,25,28)
• InChIKey: QWEHKJROBDILMH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate (CID 140670356) is ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate.

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

The canonical SMILES for ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate is CCOC(=O)Nc1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

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

The InChIKey is QWEHKJROBDILMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl3N5O3/c1-2-30-18(29)24-12-7-9(20)6-11(22)15(12)25-17(28)13-8-14(19)26-27(13)16-10(21)4-3-5-23-16/h3-8H,2H2,1H3,(H,24,29)(H,25,28).

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

ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate has a molecular weight of 533.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate is sourced from PubChem (CID 140670356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).