3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

C17H20FN3O2 — CID 99799902

IUPAC3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCCCN1CCCC1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H20FN3O2/c18-14-6-4-13(5-7-14)15-12-16(20-19-15)17(22)23-11-3-10-21-8-1-2-9-21/h4-7,12H,1-3,8-11H2,(H,19,20)
InChIKeyZBJRPYFHQVHIOM-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.86
Rot. Bonds6

About 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 99799902) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID99799902
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCCCN1CCCC1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H20FN3O2/c18-14-6-4-13(5-7-14)15-12-16(20-19-15)17(22)23-11-3-10-21-8-1-2-9-21/h4-7,12H,1-3,8-11H2,(H,19,20)
InChIKeyZBJRPYFHQVHIOM-UHFFFAOYSA-N
XLogP2.86
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 99799902) is 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is O=C(OCCCN1CCCC1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is ZBJRPYFHQVHIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-14-6-4-13(5-7-14)15-12-16(20-19-15)17(22)23-11-3-10-21-8-1-2-9-21/h4-7,12H,1-3,8-11H2,(H,19,20).
What are the key properties of 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 99799902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).