1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde

C11H14FN3O — CID 174818042

IUPAC1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde
SMILESNCc1ccc(N2CCC(C=O)N2)cc1F
InChIInChI=1S/C11H14FN3O/c12-11-5-10(2-1-8(11)6-13)15-4-3-9(7-16)14-15/h1-2,5,7,9,14H,3-4,6,13H2
InChIKeyZMTXFNKUPNVJKW-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.57
Rot. Bonds3

About 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde

1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde (PubChem CID 174818042) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde
PubChem CID174818042
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde
SMILESNCc1ccc(N2CCC(C=O)N2)cc1F
InChIInChI=1S/C11H14FN3O/c12-11-5-10(2-1-8(11)6-13)15-4-3-9(7-16)14-15/h1-2,5,7,9,14H,3-4,6,13H2
InChIKeyZMTXFNKUPNVJKW-UHFFFAOYSA-N
XLogP0.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
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 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde?
The IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde (CID 174818042) is 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde.
What is the SMILES notation for 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde?
The canonical SMILES for 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde is NCc1ccc(N2CCC(C=O)N2)cc1F.
What is the InChIKey of 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde?
The InChIKey is ZMTXFNKUPNVJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O/c12-11-5-10(2-1-8(11)6-13)15-4-3-9(7-16)14-15/h1-2,5,7,9,14H,3-4,6,13H2.
What are the key properties of 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde?
1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde has a molecular weight of 223.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-fluorophenyl]pyrazolidine-3-carbaldehyde is sourced from PubChem (CID 174818042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).