ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H21BrN4O3 — CID 55776529

IUPACethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2cccc(Br)c2)c1C
InChIInChI=1S/C20H21BrN4O3/c1-4-28-20(27)17-12(2)18(23-13(17)3)19(26)24-16-8-9-22-25(16)11-14-6-5-7-15(21)10-14/h5-10,23H,4,11H2,1-3H3,(H,24,26)
InChIKeyFCCIPAOVXMKSQR-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.07
Rot. Bonds6

About ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55776529) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55776529
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Nameethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2cccc(Br)c2)c1C
InChIInChI=1S/C20H21BrN4O3/c1-4-28-20(27)17-12(2)18(23-13(17)3)19(26)24-16-8-9-22-25(16)11-14-6-5-7-15(21)10-14/h5-10,23H,4,11H2,1-3H3,(H,24,26)
InChIKeyFCCIPAOVXMKSQR-UHFFFAOYSA-N
XLogP4.07
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55776554
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 47047247
ethyl 2,4-dimethyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55766227
diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 10342227
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 55776337
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119732827
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55776753
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide
CID 55776819
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55776523
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55776817

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55776529) is ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2cccc(Br)c2)c1C.
What is the InChIKey of ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FCCIPAOVXMKSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-4-28-20(27)17-12(2)18(23-13(17)3)19(26)24-16-8-9-22-25(16)11-14-6-5-7-15(21)10-14/h5-10,23H,4,11H2,1-3H3,(H,24,26).
What are the key properties of ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 445.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55776529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).