ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H18FN3O3 — CID 959507

IUPACethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H18FN3O3/c1-4-23-15(21)13-9(2)14(18-10(13)3)20-16(22)19-12-7-5-11(17)6-8-12/h5-8,18H,4H2,1-3H3,(H2,19,20,22)
InChIKeyMHZKWUPBIBPWKW-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.59
Rot. Bonds4

About ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 959507) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID959507
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Nameethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H18FN3O3/c1-4-23-15(21)13-9(2)14(18-10(13)3)20-16(22)19-12-7-5-11(17)6-8-12/h5-8,18H,4H2,1-3H3,(H2,19,20,22)
InChIKeyMHZKWUPBIBPWKW-UHFFFAOYSA-N
XLogP3.59
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278474
2-O-ethyl 4-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278691
ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938356
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
CID 53090607
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634356
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
CID 59825425
4-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4014912

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 959507) is ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MHZKWUPBIBPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-4-23-15(21)13-9(2)14(18-10(13)3)20-16(22)19-12-7-5-11(17)6-8-12/h5-8,18H,4H2,1-3H3,(H2,19,20,22).
What are the key properties of ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 959507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).