methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate

C22H17N5O3 — CID 66496115

IUPACmethyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2nc3ccccc3[nH]2)cc2c(=O)n(-c3ccccc3C)nc1-2
InChIInChI=1S/C22H17N5O3/c1-13-7-3-6-10-18(13)27-20(28)14-11-26(12-15(19(14)25-27)21(29)30-2)22-23-16-8-4-5-9-17(16)24-22/h3-12H,1-2H3,(H,23,24)
InChIKeyCBNFROQMEUKGRJ-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.10
Rot. Bonds3

About methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 66496115) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID66496115
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Namemethyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2nc3ccccc3[nH]2)cc2c(=O)n(-c3ccccc3C)nc1-2
InChIInChI=1S/C22H17N5O3/c1-13-7-3-6-10-18(13)27-20(28)14-11-26(12-15(19(14)25-27)21(29)30-2)22-23-16-8-4-5-9-17(16)24-22/h3-12H,1-2H3,(H,23,24)
InChIKeyCBNFROQMEUKGRJ-UHFFFAOYSA-N
XLogP3.10
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496070
methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496128
methyl 5-[2-(1H-indol-3-yl)ethyl]-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496153
methyl 5-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496222
methyl 5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 82017609
methyl 2-(2-methylphenyl)-3-oxo-5-(pyridin-2-ylmethyl)pyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496229
methyl 3-oxo-2-phenyl-5-(1H-1,2,4-triazol-5-yl)pyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495608
methyl 5-(2-fluorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495772
methyl 2-(2-methylphenyl)-5-(3-morpholin-4-ylpropyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496198
methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495958
methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 82017586
methyl 5-(3-chloro-2-methylphenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495824

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate (CID 66496115) is methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(-c2nc3ccccc3[nH]2)cc2c(=O)n(-c3ccccc3C)nc1-2.
What is the InChIKey of methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is CBNFROQMEUKGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-13-7-3-6-10-18(13)27-20(28)14-11-26(12-15(19(14)25-27)21(29)30-2)22-23-16-8-4-5-9-17(16)24-22/h3-12H,1-2H3,(H,23,24).
What are the key properties of methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 66496115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).