ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate

C22H25N5O3 — CID 166205571

IUPACethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)cc1NC(=O)Cn1cnc2c1CCCC2
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)14-27-20(12-18(25-27)16-8-4-3-5-9-16)24-21(28)13-26-15-23-17-10-6-7-11-19(17)26/h3-5,8-9,12,15H,2,6-7,10-11,13-14H2,1H3,(H,24,28)
InChIKeyVKRVFZRLUZNPTM-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate

ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate (PubChem CID 166205571) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate
PubChem CID166205571
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)cc1NC(=O)Cn1cnc2c1CCCC2
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)14-27-20(12-18(25-27)16-8-4-3-5-9-16)24-21(28)13-26-15-23-17-10-6-7-11-19(17)26/h3-5,8-9,12,15H,2,6-7,10-11,13-14H2,1H3,(H,24,28)
InChIKeyVKRVFZRLUZNPTM-UHFFFAOYSA-N
XLogP2.83
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate (CID 166205571) is ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccccc2)cc1NC(=O)Cn1cnc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate?
The InChIKey is VKRVFZRLUZNPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-2-30-22(29)14-27-20(12-18(25-27)16-8-4-3-5-9-16)24-21(28)13-26-15-23-17-10-6-7-11-19(17)26/h3-5,8-9,12,15H,2,6-7,10-11,13-14H2,1H3,(H,24,28).
What are the key properties of ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate?
ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 166205571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).