ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate

C29H26N6O2 — CID 57022814

IUPACethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2)n(-c2ccc3c(c2)nc(C(N)c2ccc(C#N)cc2)n3C)n1
InChIInChI=1S/C29H26N6O2/c1-3-37-27(36)16-22-15-26(20-7-5-4-6-8-20)35(33-22)23-13-14-25-24(17-23)32-29(34(25)2)28(31)21-11-9-19(18-30)10-12-21/h4-15,17,28H,3,16,31H2,1-2H3
InChIKeyRNWRHKHIHYZTRI-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate

ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate (PubChem CID 57022814) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate
PubChem CID57022814
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Nameethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2)n(-c2ccc3c(c2)nc(C(N)c2ccc(C#N)cc2)n3C)n1
InChIInChI=1S/C29H26N6O2/c1-3-37-27(36)16-22-15-26(20-7-5-4-6-8-20)35(33-22)23-13-14-25-24(17-23)32-29(34(25)2)28(31)21-11-9-19(18-30)10-12-21/h4-15,17,28H,3,16,31H2,1-2H3
InChIKeyRNWRHKHIHYZTRI-UHFFFAOYSA-N
XLogP4.45
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate (CID 57022814) is ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate is CCOC(=O)Cc1cc(-c2ccccc2)n(-c2ccc3c(c2)nc(C(N)c2ccc(C#N)cc2)n3C)n1.
What is the InChIKey of ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate?
The InChIKey is RNWRHKHIHYZTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-3-37-27(36)16-22-15-26(20-7-5-4-6-8-20)35(33-22)23-13-14-25-24(17-23)32-29(34(25)2)28(31)21-11-9-19(18-30)10-12-21/h4-15,17,28H,3,16,31H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate?
ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate has a molecular weight of 490.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-5-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 57022814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).