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

C18H12Br2Cl3N5O3 — CID 140670367

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

2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate (PubChem CID 140670367) has the molecular formula C18H12Br2Cl3N5O3 and a molecular weight of 612.49 g/mol. Its IUPAC name is 2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate.

Molecular Properties

• Compound Name: 2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate
• PubChem CID: 140670367
• Molecular Formula: C18H12Br2Cl3N5O3
• Molecular Weight: 612.49 g/mol
• Exact Mass: 608.84
• IUPAC Name: 2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate
• SMILES: O=C(Nc1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)OCCBr
• InChI: InChI=1S/C18H12Br2Cl3N5O3/c19-3-5-31-18(30)25-12-7-9(21)6-11(23)15(12)26-17(29)13-8-14(20)27-28(13)16-10(22)2-1-4-24-16/h1-2,4,6-8H,3,5H2,(H,25,30)(H,26,29)
• InChIKey: PTXWLPZYMMDCGB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.49
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate (CID 140670367) is 2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate.

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

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

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

The InChIKey is PTXWLPZYMMDCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2Cl3N5O3/c19-3-5-31-18(30)25-12-7-9(21)6-11(23)15(12)26-17(29)13-8-14(20)27-28(13)16-10(22)2-1-4-24-16/h1-2,4,6-8H,3,5H2,(H,25,30)(H,26,29).

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

2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate has a molecular weight of 612.49 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate is sourced from PubChem (CID 140670367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).