methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H19N5O3 — CID 51096845

IUPACmethyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)nn2CCC#N)c1C
InChIInChI=1S/C16H19N5O3/c1-9-8-12(21(20-9)7-5-6-17)19-15(22)14-10(2)13(11(3)18-14)16(23)24-4/h8,18H,5,7H2,1-4H3,(H,19,22)
InChIKeyIGMWMBSLXCLXMP-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.09
Rot. Bonds5

About methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 51096845) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID51096845
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Namemethyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)nn2CCC#N)c1C
InChIInChI=1S/C16H19N5O3/c1-9-8-12(21(20-9)7-5-6-17)19-15(22)14-10(2)13(11(3)18-14)16(23)24-4/h8,18H,5,7H2,1-4H3,(H,19,22)
InChIKeyIGMWMBSLXCLXMP-UHFFFAOYSA-N
XLogP2.09
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 51096845) is methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)nn2CCC#N)c1C.
What is the InChIKey of methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IGMWMBSLXCLXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-9-8-12(21(20-9)7-5-6-17)19-15(22)14-10(2)13(11(3)18-14)16(23)24-4/h8,18H,5,7H2,1-4H3,(H,19,22).
What are the key properties of methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51096845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).