3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C17H19BrFN3O — CID 155880904

IUPAC3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFc1ccc(Br)cc1CN1CCC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C17H19BrFN3O/c18-13-1-2-15(19)12(7-13)9-22-5-3-11(8-22)17-14-10-23-6-4-16(14)20-21-17/h1-2,7,11H,3-6,8-10H2,(H,20,21)
InChIKeyJGIZDUZOHDPXSA-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.37
Rot. Bonds3

About 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 155880904) has the molecular formula C17H19BrFN3O and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID155880904
Molecular FormulaC17H19BrFN3O
Molecular Weight380.26 g/mol
Exact Mass379.07
IUPAC Name3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFc1ccc(Br)cc1CN1CCC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C17H19BrFN3O/c18-13-1-2-15(19)12(7-13)9-22-5-3-11(8-22)17-14-10-23-6-4-16(14)20-21-17/h1-2,7,11H,3-6,8-10H2,(H,20,21)
InChIKeyJGIZDUZOHDPXSA-UHFFFAOYSA-N
XLogP3.37
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 155880904) is 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is Fc1ccc(Br)cc1CN1CCC(c2n[nH]c3c2COCC3)C1.
What is the InChIKey of 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is JGIZDUZOHDPXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O/c18-13-1-2-15(19)12(7-13)9-22-5-3-11(8-22)17-14-10-23-6-4-16(14)20-21-17/h1-2,7,11H,3-6,8-10H2,(H,20,21).
What are the key properties of 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 380.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 155880904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).