4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide

C18H18BrClN6O3 — CID 19274897

About 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide

4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide (PubChem CID 19274897) has the molecular formula C18H18BrClN6O3 and a molecular weight of 481.74 g/mol. Its IUPAC name is 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
• PubChem CID: 19274897
• Molecular Formula: C18H18BrClN6O3
• Molecular Weight: 481.74 g/mol
• Exact Mass: 480.03
• IUPAC Name: 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c(C(=O)NC)n1
• InChI: InChI=1S/C18H18BrClN6O3/c1-3-25-9-14(16(24-25)18(28)21-2)22-17(27)13-6-7-26(23-13)10-29-15-5-4-11(19)8-12(15)20/h4-9H,3,10H2,1-2H3,(H,21,28)(H,22,27)
• InChIKey: AWDOMHWKERKNSR-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.74
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?

The IUPAC name of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide (CID 19274897) is 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c(C(=O)NC)n1.

What is the InChIKey of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?

The InChIKey is AWDOMHWKERKNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN6O3/c1-3-25-9-14(16(24-25)18(28)21-2)22-17(27)13-6-7-26(23-13)10-29-15-5-4-11(19)8-12(15)20/h4-9H,3,10H2,1-2H3,(H,21,28)(H,22,27).

What are the key properties of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?

4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide has a molecular weight of 481.74 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19274897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).