3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

C25H24N4O2 — CID 85468922

IUPAC3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3ccc(-c4cccc(CN5CCCC5)c4)cc3)cc(C(=O)O)c21
InChIInChI=1S/C25H24N4O2/c1-28-24-22(25(30)31)14-21(15-23(24)26-27-28)19-9-7-18(8-10-19)20-6-4-5-17(13-20)16-29-11-2-3-12-29/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,30,31)
InChIKeyJMDCGCUYPDJRCG-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.60
Rot. Bonds5

About 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85468922) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID85468922
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3ccc(-c4cccc(CN5CCCC5)c4)cc3)cc(C(=O)O)c21
InChIInChI=1S/C25H24N4O2/c1-28-24-22(25(30)31)14-21(15-23(24)26-27-28)19-9-7-18(8-10-19)20-6-4-5-17(13-20)16-29-11-2-3-12-29/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,30,31)
InChIKeyJMDCGCUYPDJRCG-UHFFFAOYSA-N
XLogP4.60
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85468922) is 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is Cn1nnc2cc(-c3ccc(-c4cccc(CN5CCCC5)c4)cc3)cc(C(=O)O)c21.
What is the InChIKey of 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is JMDCGCUYPDJRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-28-24-22(25(30)31)14-21(15-23(24)26-27-28)19-9-7-18(8-10-19)20-6-4-5-17(13-20)16-29-11-2-3-12-29/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,30,31).
What are the key properties of 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85468922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).