2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid

C17H13FN2O4 — CID 174562736

IUPAC2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)c1c[nH]c(CC(=O)O)c1
InChIInChI=1S/C17H13FN2O4/c1-9-15(16(20-24-9)10-2-4-12(18)5-3-10)17(23)11-6-13(19-8-11)7-14(21)22/h2-6,8,19H,7H2,1H3,(H,21,22)
InChIKeyMRPCFSYZFRKVGQ-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.98
Rot. Bonds5

About 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid

2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid (PubChem CID 174562736) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid
PubChem CID174562736
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)c1c[nH]c(CC(=O)O)c1
InChIInChI=1S/C17H13FN2O4/c1-9-15(16(20-24-9)10-2-4-12(18)5-3-10)17(23)11-6-13(19-8-11)7-14(21)22/h2-6,8,19H,7H2,1H3,(H,21,22)
InChIKeyMRPCFSYZFRKVGQ-UHFFFAOYSA-N
XLogP2.98
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid
CID 174548092
1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 143434093
N-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
methyl 4-[3-(4-fluorophenyl)-5-(methoxymethyl)-1,2-oxazole-4-carbonyl]-1H-pyrrole-2-carboxylate
CID 68862151
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
CID 174548032
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
CID 90977693
1-(cyclobutylamino)-4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylic acid
CID 174562725
3-(4-fluorophenyl)-5-methyl-N-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 35998393
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate
CID 69251912
3-(4-fluorophenyl)-5-methyl-N-(4-phenylcyclohexyl)-1,2-oxazole-4-carboxamide
CID 39128435
3-(4-fluorophenyl)-5-methyl-N-(naphthalen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 75402959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid (CID 174562736) is 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid is Cc1onc(-c2ccc(F)cc2)c1C(=O)c1c[nH]c(CC(=O)O)c1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid?
The InChIKey is MRPCFSYZFRKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c1-9-15(16(20-24-9)10-2-4-12(18)5-3-10)17(23)11-6-13(19-8-11)7-14(21)22/h2-6,8,19H,7H2,1H3,(H,21,22).
What are the key properties of 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid?
2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid has a molecular weight of 328.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid is sourced from PubChem (CID 174562736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).