2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid

C22H21ClN4O2 — CID 142625758

IUPAC2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid
SMILESCCCCc1nc(Cl)cn1Cc1ccc2nn(-c3ccccc3C(=O)O)cc2c1
InChIInChI=1S/C22H21ClN4O2/c1-2-3-8-21-24-20(23)14-26(21)12-15-9-10-18-16(11-15)13-27(25-18)19-7-5-4-6-17(19)22(28)29/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,28,29)
InChIKeyFZYXTURDYNUUIB-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.96
Rot. Bonds7

About 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid

2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid (PubChem CID 142625758) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid
PubChem CID142625758
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid
SMILESCCCCc1nc(Cl)cn1Cc1ccc2nn(-c3ccccc3C(=O)O)cc2c1
InChIInChI=1S/C22H21ClN4O2/c1-2-3-8-21-24-20(23)14-26(21)12-15-9-10-18-16(11-15)13-27(25-18)19-7-5-4-6-17(19)22(28)29/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,28,29)
InChIKeyFZYXTURDYNUUIB-UHFFFAOYSA-N
XLogP4.96
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
CID 91573972
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87382507
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid
CID 19373071
disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 67782586
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylic acid
CID 23363057
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid (CID 142625758) is 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid is CCCCc1nc(Cl)cn1Cc1ccc2nn(-c3ccccc3C(=O)O)cc2c1.
What is the InChIKey of 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid?
The InChIKey is FZYXTURDYNUUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-2-3-8-21-24-20(23)14-26(21)12-15-9-10-18-16(11-15)13-27(25-18)19-7-5-4-6-17(19)22(28)29/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,28,29).
What are the key properties of 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid?
2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid has a molecular weight of 408.89 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid is sourced from PubChem (CID 142625758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).