4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole

C22H23BrN2O2 — CID 19587192

IUPAC4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole
SMILESCOc1cccc(-c2nn(C3CCCC3)c(-c3cccc(OC)c3)c2Br)c1
InChIInChI=1S/C22H23BrN2O2/c1-26-18-11-5-7-15(13-18)21-20(23)22(16-8-6-12-19(14-16)27-2)25(24-21)17-9-3-4-10-17/h5-8,11-14,17H,3-4,9-10H2,1-2H3
InChIKeyKZMOZLBHJJXBNL-UHFFFAOYSA-N
MW427.34 g/mol
LogP6.11
Rot. Bonds5

About 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole

4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole (PubChem CID 19587192) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole
PubChem CID19587192
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole
SMILESCOc1cccc(-c2nn(C3CCCC3)c(-c3cccc(OC)c3)c2Br)c1
InChIInChI=1S/C22H23BrN2O2/c1-26-18-11-5-7-15(13-18)21-20(23)22(16-8-6-12-19(14-16)27-2)25(24-21)17-9-3-4-10-17/h5-8,11-14,17H,3-4,9-10H2,1-2H3
InChIKeyKZMOZLBHJJXBNL-UHFFFAOYSA-N
XLogP6.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole?
The IUPAC name of 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole (CID 19587192) is 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole?
The canonical SMILES for 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole is COc1cccc(-c2nn(C3CCCC3)c(-c3cccc(OC)c3)c2Br)c1.
What is the InChIKey of 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole?
The InChIKey is KZMOZLBHJJXBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-26-18-11-5-7-15(13-18)21-20(23)22(16-8-6-12-19(14-16)27-2)25(24-21)17-9-3-4-10-17/h5-8,11-14,17H,3-4,9-10H2,1-2H3.
What are the key properties of 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole?
4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole has a molecular weight of 427.34 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole is sourced from PubChem (CID 19587192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).