ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate

C16H22N4O3 — CID 37393923

IUPACethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCCn2cccn2)c1C
InChIInChI=1S/C16H22N4O3/c1-4-23-16(22)13-11(2)14(19-12(13)3)15(21)17-7-5-9-20-10-6-8-18-20/h6,8,10,19H,4-5,7,9H2,1-3H3,(H,17,21)
InChIKeyWGIVOFIOARMMBU-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.82
Rot. Bonds7

About ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate (PubChem CID 37393923) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
PubChem CID37393923
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCCn2cccn2)c1C
InChIInChI=1S/C16H22N4O3/c1-4-23-16(22)13-11(2)14(19-12(13)3)15(21)17-7-5-9-20-10-6-8-18-20/h6,8,10,19H,4-5,7,9H2,1-3H3,(H,17,21)
InChIKeyWGIVOFIOARMMBU-UHFFFAOYSA-N
XLogP1.82
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
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-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629
ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55396364
4-chloro-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19479469
3,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,2-oxazole-4-carboxamide
CID 37394488
ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6212501
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate
CID 116527096

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate (CID 37393923) is ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NCCCn2cccn2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
The InChIKey is WGIVOFIOARMMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-4-23-16(22)13-11(2)14(19-12(13)3)15(21)17-7-5-9-20-10-6-8-18-20/h6,8,10,19H,4-5,7,9H2,1-3H3,(H,17,21).
What are the key properties of ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 37393923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).