3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

C23H21ClN4O3 — CID 172633007

IUPAC3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3cnn(CC4CCC4)c3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C23H21ClN4O3/c24-18-7-8-20-21(10-18)28(19-11-25-26(14-19)12-15-3-1-4-15)23(31)27(20)13-16-5-2-6-17(9-16)22(29)30/h2,5-11,14-15H,1,3-4,12-13H2,(H,29,30)
InChIKeyOTBDWJGCSKABSJ-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.19
Rot. Bonds6

About 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 172633007) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
PubChem CID172633007
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3cnn(CC4CCC4)c3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C23H21ClN4O3/c24-18-7-8-20-21(10-18)28(19-11-25-26(14-19)12-15-3-1-4-15)23(31)27(20)13-16-5-2-6-17(9-16)22(29)30/h2,5-11,14-15H,1,3-4,12-13H2,(H,29,30)
InChIKeyOTBDWJGCSKABSJ-UHFFFAOYSA-N
XLogP4.19
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
CID 172632998
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
CID 172633038
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632897
methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633080
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (CID 172633007) is 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2c(=O)n(-c3cnn(CC4CCC4)c3)c3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is OTBDWJGCSKABSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-18-7-8-20-21(10-18)28(19-11-25-26(14-19)12-15-3-1-4-15)23(31)27(20)13-16-5-2-6-17(9-16)22(29)30/h2,5-11,14-15H,1,3-4,12-13H2,(H,29,30).
What are the key properties of 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 436.90 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 172633007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).