1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid

C17H16F3NO3 — CID 154050311

IUPAC1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(OC(F)(F)F)cc2)n1CC1CC1
InChIInChI=1S/C17H16F3NO3/c1-10-14(16(22)23)8-15(21(10)9-11-2-3-11)12-4-6-13(7-5-12)24-17(18,19)20/h4-8,11H,2-3,9H2,1H3,(H,22,23)
InChIKeyMUQFAVYOHFRZIJ-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.47
Rot. Bonds5

About 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid

1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid (PubChem CID 154050311) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
PubChem CID154050311
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(OC(F)(F)F)cc2)n1CC1CC1
InChIInChI=1S/C17H16F3NO3/c1-10-14(16(22)23)8-15(21(10)9-11-2-3-11)12-4-6-13(7-5-12)24-17(18,19)20/h4-8,11H,2-3,9H2,1H3,(H,22,23)
InChIKeyMUQFAVYOHFRZIJ-UHFFFAOYSA-N
XLogP4.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid (CID 154050311) is 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccc(OC(F)(F)F)cc2)n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is MUQFAVYOHFRZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-10-14(16(22)23)8-15(21(10)9-11-2-3-11)12-4-6-13(7-5-12)24-17(18,19)20/h4-8,11H,2-3,9H2,1H3,(H,22,23).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 154050311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).