4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid

C19H17FN2O3 — CID 23456201

IUPAC4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1(C)CC(C)(C#N)c2c1c(C=O)n(-c1ccc(F)cc1)c2C(=O)O
InChIInChI=1S/C19H17FN2O3/c1-18(2)9-19(3,10-21)15-14(18)13(8-23)22(16(15)17(24)25)12-6-4-11(20)5-7-12/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeyIRCPZFHUMGZIJO-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.59
Rot. Bonds3

About 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid

4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 23456201) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID23456201
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1(C)CC(C)(C#N)c2c1c(C=O)n(-c1ccc(F)cc1)c2C(=O)O
InChIInChI=1S/C19H17FN2O3/c1-18(2)9-19(3,10-21)15-14(18)13(8-23)22(16(15)17(24)25)12-6-4-11(20)5-7-12/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeyIRCPZFHUMGZIJO-UHFFFAOYSA-N
XLogP3.59
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 23456201) is 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid is CC1(C)CC(C)(C#N)c2c1c(C=O)n(-c1ccc(F)cc1)c2C(=O)O.
What is the InChIKey of 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is IRCPZFHUMGZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-18(2)9-19(3,10-21)15-14(18)13(8-23)22(16(15)17(24)25)12-6-4-11(20)5-7-12/h4-8H,9H2,1-3H3,(H,24,25).
What are the key properties of 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid?
4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 340.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(4-fluorophenyl)-1-formyl-4,6,6-trimethyl-5H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 23456201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).