methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate

C22H21ClN4O3 — CID 172632998

IUPACmethyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3cnn(C(C)C)c3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H21ClN4O3/c1-14(2)26-13-18(11-24-26)27-20-10-17(23)7-8-19(20)25(22(27)29)12-15-5-4-6-16(9-15)21(28)30-3/h4-11,13-14H,12H2,1-3H3
InChIKeyIZBQLIXUIDRSMM-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.06
Rot. Bonds5

About methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate

methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 172632998) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
PubChem CID172632998
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Namemethyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3cnn(C(C)C)c3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H21ClN4O3/c1-14(2)26-13-18(11-24-26)27-20-10-17(23)7-8-19(20)25(22(27)29)12-15-5-4-6-16(9-15)21(28)30-3/h4-11,13-14H,12H2,1-3H3
InChIKeyIZBQLIXUIDRSMM-UHFFFAOYSA-N
XLogP4.06
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632897
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
CID 172633038
3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633007
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 59497289
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate
CID 86812919
methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632946
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate (CID 172632998) is methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(=O)n(-c3cnn(C(C)C)c3)c3cc(Cl)ccc32)c1.
What is the InChIKey of methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is IZBQLIXUIDRSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14(2)26-13-18(11-24-26)27-20-10-17(23)7-8-19(20)25(22(27)29)12-15-5-4-6-16(9-15)21(28)30-3/h4-11,13-14H,12H2,1-3H3.
What are the key properties of methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate?
methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 424.89 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 172632998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).