ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

C24H26BrClN4O4 — CID 139656580

IUPACethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(CC(=O)N(C(=O)N(C)C)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H26BrClN4O4/c1-5-34-22(32)24(2)15-29(27-21(24)16-6-10-18(26)11-7-16)14-20(31)30(23(33)28(3)4)19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChIKeyFZFHALWDFNXLDL-UHFFFAOYSA-N
MW549.85 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 139656580) has the molecular formula C24H26BrClN4O4 and a molecular weight of 549.85 g/mol. Its IUPAC name is ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID139656580
Molecular FormulaC24H26BrClN4O4
Molecular Weight549.85 g/mol
Exact Mass548.08
IUPAC Nameethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(CC(=O)N(C(=O)N(C)C)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H26BrClN4O4/c1-5-34-22(32)24(2)15-29(27-21(24)16-6-10-18(26)11-7-16)14-20(31)30(23(33)28(3)4)19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChIKeyFZFHALWDFNXLDL-UHFFFAOYSA-N
XLogP4.41
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (CID 139656580) is ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(CC(=O)N(C(=O)N(C)C)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is FZFHALWDFNXLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN4O4/c1-5-34-22(32)24(2)15-29(27-21(24)16-6-10-18(26)11-7-16)14-20(31)30(23(33)28(3)4)19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3.
What are the key properties of ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 549.85 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).