1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid

C12H9ClFNO2 — CID 102616561

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H9ClFNO2/c13-10-4-3-9(14)6-8(10)7-15-5-1-2-11(15)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyXUAZIYXNPNILGO-UHFFFAOYSA-N
MW253.66 g/mol
LogP3.03
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid

1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 102616561) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID102616561
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H9ClFNO2/c13-10-4-3-9(14)6-8(10)7-15-5-1-2-11(15)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyXUAZIYXNPNILGO-UHFFFAOYSA-N
XLogP3.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid
CID 174606003
1-[(2-chloro-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017905
1-(naphthalen-1-ylmethyl)pyrrole-2-carboxylic acid
CID 62370147
N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 102617084
4-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 102620303
7-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 103475124
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
CID 154695147
1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113218
4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71120428
1-[(2-chloro-5-fluorophenyl)methyl]pyrazole
CID 102620264
1-[1-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-methoxyphenyl)urea
CID 52946459
1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 102616851

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid (CID 102616561) is 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is XUAZIYXNPNILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c13-10-4-3-9(14)6-8(10)7-15-5-1-2-11(15)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 253.66 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 102616561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).