3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde

C18H16FN3O — CID 22479823

IUPAC3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1
InChIInChI=1S/C18H16FN3O/c19-15-4-1-12(2-5-15)16-7-8-22(11-23)18(16)13-3-6-17-14(9-13)10-20-21-17/h1-6,9-11,16,18H,7-8H2,(H,20,21)
InChIKeyTYGRJXBOXYWKAS-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde

3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde (PubChem CID 22479823) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde
PubChem CID22479823
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1
InChIInChI=1S/C18H16FN3O/c19-15-4-1-12(2-5-15)16-7-8-22(11-23)18(16)13-3-6-17-14(9-13)10-20-21-17/h1-6,9-11,16,18H,7-8H2,(H,20,21)
InChIKeyTYGRJXBOXYWKAS-UHFFFAOYSA-N
XLogP3.39
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde (CID 22479823) is 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde is O=CN1CCC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde?
The InChIKey is TYGRJXBOXYWKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-15-4-1-12(2-5-15)16-7-8-22(11-23)18(16)13-3-6-17-14(9-13)10-20-21-17/h1-6,9-11,16,18H,7-8H2,(H,20,21).
What are the key properties of 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde?
3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde has a molecular weight of 309.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(1H-indazol-5-yl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 22479823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).