ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate

C20H18BrN5O3 — CID 2193325

IUPACethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1
InChIInChI=1S/C20H18BrN5O3/c1-3-25-12-15(21)17(24-25)19(27)23-16-13(10-22)11-26(14-8-6-5-7-9-14)18(16)20(28)29-4-2/h5-9,11-12H,3-4H2,1-2H3,(H,23,27)
InChIKeyLVYXFWDXTYRYGJ-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.76
Rot. Bonds6

About ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate

ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate (PubChem CID 2193325) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate
PubChem CID2193325
Molecular FormulaC20H18BrN5O3
Molecular Weight456.30 g/mol
Exact Mass455.06
IUPAC Nameethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1
InChIInChI=1S/C20H18BrN5O3/c1-3-25-12-15(21)17(24-25)19(27)23-16-13(10-22)11-26(14-8-6-5-7-9-14)18(16)20(28)29-4-2/h5-9,11-12H,3-4H2,1-2H3,(H,23,27)
InChIKeyLVYXFWDXTYRYGJ-UHFFFAOYSA-N
XLogP3.76
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate (CID 2193325) is ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1.
What is the InChIKey of ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate?
The InChIKey is LVYXFWDXTYRYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-3-25-12-15(21)17(24-25)19(27)23-16-13(10-22)11-26(14-8-6-5-7-9-14)18(16)20(28)29-4-2/h5-9,11-12H,3-4H2,1-2H3,(H,23,27).
What are the key properties of ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate?
ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate has a molecular weight of 456.30 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-cyano-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 2193325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).