1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid

C15H15ClFNO2 — CID 174606003

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(Cc2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H15ClFNO2/c1-9(2)10-6-14(15(19)20)18(7-10)8-11-5-12(17)3-4-13(11)16/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyJZPLNCVIMROPBG-UHFFFAOYSA-N
MW295.74 g/mol
LogP4.15
Rot. Bonds4

About 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid

1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 174606003) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID174606003
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(Cc2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H15ClFNO2/c1-9(2)10-6-14(15(19)20)18(7-10)8-11-5-12(17)3-4-13(11)16/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyJZPLNCVIMROPBG-UHFFFAOYSA-N
XLogP4.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 102616561
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950
6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 141220818
1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid
CID 67486993
1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645693
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 102616851
1-[(2-chloro-5-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 102620271
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
1-(2-chloro-5-fluorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 102617723

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid (CID 174606003) is 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid is CC(C)c1cc(C(=O)O)n(Cc2cc(F)ccc2Cl)c1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is JZPLNCVIMROPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-9(2)10-6-14(15(19)20)18(7-10)8-11-5-12(17)3-4-13(11)16/h3-7,9H,8H2,1-2H3,(H,19,20).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 295.74 g/mol, XLogP of 4.15, 4 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]-4-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 174606003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).