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

C17H18N2O4 — CID 8934063

IUPACmethyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C17H18N2O4/c1-9-14(17(22)23-4)10(2)18-15(9)16(21)19-13-7-5-12(6-8-13)11(3)20/h5-8,18H,1-4H3,(H,19,21)
InChIKeyQDYOCZHVMFTWQZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.87
Rot. Bonds4

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

methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8934063) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8934063
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C17H18N2O4/c1-9-14(17(22)23-4)10(2)18-15(9)16(21)19-13-7-5-12(6-8-13)11(3)20/h5-8,18H,1-4H3,(H,19,21)
InChIKeyQDYOCZHVMFTWQZ-UHFFFAOYSA-N
XLogP2.87
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 36545122
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 2,4-dimethyl-5-[(4-pyridin-4-yloxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 49415568
4-acetyl-N-[4-(cyclopropylcarbamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 51299789
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
methyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34552152
methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41322908
4-acetyl-3,5-dimethyl-N-[4-(methylcarbamoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 46603718
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8934063) is methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C(C)=O)cc2)c1C.
What is the InChIKey of methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QDYOCZHVMFTWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-9-14(17(22)23-4)10(2)18-15(9)16(21)19-13-7-5-12(6-8-13)11(3)20/h5-8,18H,1-4H3,(H,19,21).
What are the key properties of methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8934063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).