ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate

C14H18BrN3O2 — CID 105421889

IUPACethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C14H18BrN3O2/c1-4-10-13(15)12(17(3)16-10)9-18-8-6-7-11(18)14(19)20-5-2/h6-8H,4-5,9H2,1-3H3
InChIKeyCOVGVSPOYRJMGG-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.77
Rot. Bonds5

About ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate

ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate (PubChem CID 105421889) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate
PubChem CID105421889
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Nameethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C14H18BrN3O2/c1-4-10-13(15)12(17(3)16-10)9-18-8-6-7-11(18)14(19)20-5-2/h6-8H,4-5,9H2,1-3H3
InChIKeyCOVGVSPOYRJMGG-UHFFFAOYSA-N
XLogP2.77
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105422066
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
CID 114654226
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrimidin-2-one
CID 114217423
ethyl 1-[2-(diethylamino)ethyl]pyrrole-2-carboxylate
CID 105422054
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrrole-2-carboxylate
CID 107044007
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421975
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107863
ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
CID 105421966
ethyl 1-(furan-3-ylmethyl)pyrrole-2-carboxylate
CID 105422133

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate (CID 105421889) is ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1c(Br)c(CC)nn1C.
What is the InChIKey of ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate?
The InChIKey is COVGVSPOYRJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-4-10-13(15)12(17(3)16-10)9-18-8-6-7-11(18)14(19)20-5-2/h6-8H,4-5,9H2,1-3H3.
What are the key properties of ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105421889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).