ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate

C13H16N2O3 — CID 27741125

IUPACethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESC#CCNC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C13H16N2O3/c1-5-7-14-12(16)11-8(3)10(9(4)15-11)13(17)18-6-2/h1,15H,6-7H2,2-4H3,(H,14,16)
InChIKeyNWBGBRUWWAWVPY-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.17
Rot. Bonds4

About ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate (PubChem CID 27741125) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate
PubChem CID27741125
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESC#CCNC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C13H16N2O3/c1-5-7-14-12(16)11-8(3)10(9(4)15-11)13(17)18-6-2/h1,15H,6-7H2,2-4H3,(H,14,16)
InChIKeyNWBGBRUWWAWVPY-UHFFFAOYSA-N
XLogP1.17
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24650103
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 37393923
ethyl 5-(3-cyclohexyloxypropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46667184
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate (CID 27741125) is ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate is C#CCNC(=O)c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate?
The InChIKey is NWBGBRUWWAWVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-5-7-14-12(16)11-8(3)10(9(4)15-11)13(17)18-6-2/h1,15H,6-7H2,2-4H3,(H,14,16).
What are the key properties of ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27741125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).