N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C23H22N6O2 — CID 170008615

IUPACN-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(O)cc1
InChIInChI=1S/C23H22N6O2/c1-3-29-21(12-15(2)27-29)22(31)26-23-25-19-13-17(14-24)6-9-20(19)28(23)11-10-16-4-7-18(30)8-5-16/h4-9,12-13,30H,3,10-11H2,1-2H3,(H,25,26,31)
InChIKeyPGLRUFSEDBDJRH-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.63
Rot. Bonds6

About N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 170008615) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID170008615
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(O)cc1
InChIInChI=1S/C23H22N6O2/c1-3-29-21(12-15(2)27-29)22(31)26-23-25-19-13-17(14-24)6-9-20(19)28(23)11-10-16-4-7-18(30)8-5-16/h4-9,12-13,30H,3,10-11H2,1-2H3,(H,25,26,31)
InChIKeyPGLRUFSEDBDJRH-UHFFFAOYSA-N
XLogP3.63
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 170008615) is N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(O)cc1.
What is the InChIKey of N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is PGLRUFSEDBDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-3-29-21(12-15(2)27-29)22(31)26-23-25-19-13-17(14-24)6-9-20(19)28(23)11-10-16-4-7-18(30)8-5-16/h4-9,12-13,30H,3,10-11H2,1-2H3,(H,25,26,31).
What are the key properties of N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-1-[2-(4-hydroxyphenyl)ethyl]benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 170008615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).