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

C16H17FN2O3 — CID 2094567

IUPACethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H17FN2O3/c1-4-22-16(21)13-9(2)14(18-10(13)3)15(20)19-12-7-5-11(17)6-8-12/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyHIFCICYSHUXMGD-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.20
Rot. Bonds4

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

ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2094567) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2094567
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Nameethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H17FN2O3/c1-4-22-16(21)13-9(2)14(18-10(13)3)15(20)19-12-7-5-11(17)6-8-12/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyHIFCICYSHUXMGD-UHFFFAOYSA-N
XLogP3.20
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278474
ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 959507
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
2-O-ethyl 4-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278691
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807
ethyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 26173698
diethyl 3-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrrole-2,4-dicarboxylate
CID 10089768
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55493848
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2094567) is ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HIFCICYSHUXMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-4-22-16(21)13-9(2)14(18-10(13)3)15(20)19-12-7-5-11(17)6-8-12/h5-8,18H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2094567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).