ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C24H32BrN9O4 — CID 19264447

About ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19264447) has the molecular formula C24H32BrN9O4 and a molecular weight of 590.48 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19264447
• Molecular Formula: C24H32BrN9O4
• Molecular Weight: 590.48 g/mol
• Exact Mass: 589.18
• IUPAC Name: ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(Cn4nc(C)c(Br)c4C)n3)c(C)n2)CC1
• InChI: InChI=1S/C24H32BrN9O4/c1-6-38-24(37)31-11-9-30(10-12-31)23(36)18(5)33-13-20(15(2)27-33)26-22(35)19-7-8-32(29-19)14-34-17(4)21(25)16(3)28-34/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,26,35)
• InChIKey: JEPMFFBNBIWXQL-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 132.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19264447) is ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(Cn4nc(C)c(Br)c4C)n3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is JEPMFFBNBIWXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN9O4/c1-6-38-24(37)31-11-9-30(10-12-31)23(36)18(5)33-13-20(15(2)27-33)26-22(35)19-7-8-32(29-19)14-34-17(4)21(25)16(3)28-34/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,26,35).

What are the key properties of ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 590.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19264447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).