methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate

C12H11FN4O3 — CID 118423941

IUPACmethyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)c(F)c1
InChIInChI=1S/C12H11FN4O3/c1-20-12(19)10-9(15-5-16-10)11(18)17-6-2-3-8(14)7(13)4-6/h2-5H,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyCFPLBVCLPOEYGY-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.17
Rot. Bonds3

About methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 118423941) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID118423941
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Namemethyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)c(F)c1
InChIInChI=1S/C12H11FN4O3/c1-20-12(19)10-9(15-5-16-10)11(18)17-6-2-3-8(14)7(13)4-6/h2-5H,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyCFPLBVCLPOEYGY-UHFFFAOYSA-N
XLogP1.17
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(phenylcarbamoyl)-1H-imidazole-4-carboxylate
CID 564878
ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 597462
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 959599
5-Phenylcarbamoyl-3H-imidazole-4-carboxylic acid
CID 564859
5-(4-Amino-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid
CID 3132734
ethyl 4-(pyridin-2-ylcarbamoyl)-1H-imidazole-5-carboxylate
CID 604410
5-(6-Amino-pyridin-2-ylcarbamoyl)-3H-imidazole-4-carboxylic acid, ethyl ester
CID 2362837
ethyl 4-{[(2-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate
CID 572364
1H-Imidazole-4,5-dicarboxylic acid 4-[(4-fluoro-phenyl)-amide] 5-methylamide
CID 965337
ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate
CID 975176
ethyl 4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 42628379

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate (CID 118423941) is methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)c(F)c1.
What is the InChIKey of methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is CFPLBVCLPOEYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-20-12(19)10-9(15-5-16-10)11(18)17-6-2-3-8(14)7(13)4-6/h2-5H,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 278.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 118423941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).