4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole

C20H19BrClN3 — CID 90716501

IUPAC4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole
SMILESCn1ncc(Br)c1-c1cc(-c2ccc(Cl)cc2)cc(N2CCCC2)c1
InChIInChI=1S/C20H19BrClN3/c1-24-20(19(21)13-23-24)16-10-15(14-4-6-17(22)7-5-14)11-18(12-16)25-8-2-3-9-25/h4-7,10-13H,2-3,8-9H2,1H3
InChIKeyRXOGMAQVVNKLJF-UHFFFAOYSA-N
MW416.75 g/mol
LogP5.77
Rot. Bonds3

About 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole

4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole (PubChem CID 90716501) has the molecular formula C20H19BrClN3 and a molecular weight of 416.75 g/mol. Its IUPAC name is 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole
PubChem CID90716501
Molecular FormulaC20H19BrClN3
Molecular Weight416.75 g/mol
Exact Mass415.05
IUPAC Name4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole
SMILESCn1ncc(Br)c1-c1cc(-c2ccc(Cl)cc2)cc(N2CCCC2)c1
InChIInChI=1S/C20H19BrClN3/c1-24-20(19(21)13-23-24)16-10-15(14-4-6-17(22)7-5-14)11-18(12-16)25-8-2-3-9-25/h4-7,10-13H,2-3,8-9H2,1H3
InChIKeyRXOGMAQVVNKLJF-UHFFFAOYSA-N
XLogP5.77
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole (CID 90716501) is 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole is Cn1ncc(Br)c1-c1cc(-c2ccc(Cl)cc2)cc(N2CCCC2)c1.
What is the InChIKey of 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole?
The InChIKey is RXOGMAQVVNKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3/c1-24-20(19(21)13-23-24)16-10-15(14-4-6-17(22)7-5-14)11-18(12-16)25-8-2-3-9-25/h4-7,10-13H,2-3,8-9H2,1H3.
What are the key properties of 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole?
4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole has a molecular weight of 416.75 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(4-chlorophenyl)-5-pyrrolidin-1-ylphenyl]-1-methylpyrazole is sourced from PubChem (CID 90716501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).