ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate

C16H23N3O2 — CID 105421707

IUPACethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1cc(CC)nn1CC
InChIInChI=1S/C16H23N3O2/c1-5-13-10-14(19(6-2)17-13)11-18-9-8-12(4)15(18)16(20)21-7-3/h8-10H,5-7,11H2,1-4H3
InChIKeyLXYGVEXBVJWPFL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.80
Rot. Bonds6

About ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate

ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate (PubChem CID 105421707) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
PubChem CID105421707
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1cc(CC)nn1CC
InChIInChI=1S/C16H23N3O2/c1-5-13-10-14(19(6-2)17-13)11-18-9-8-12(4)15(18)16(20)21-7-3/h8-10H,5-7,11H2,1-4H3
InChIKeyLXYGVEXBVJWPFL-UHFFFAOYSA-N
XLogP2.80
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421775
1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 79112919
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105421687
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethyl 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421740
1-[(1,3-diethylpyrazol-5-yl)methyl]-4,5-dimethylimidazole
CID 116621748
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
3-[(1,3-diethylpyrazol-5-yl)methyl]-1,3-thiazol-2-one
CID 116622684

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate (CID 105421707) is ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1Cc1cc(CC)nn1CC.
What is the InChIKey of ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate?
The InChIKey is LXYGVEXBVJWPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-13-10-14(19(6-2)17-13)11-18-9-8-12(4)15(18)16(20)21-7-3/h8-10H,5-7,11H2,1-4H3.
What are the key properties of ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate?
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).