ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate

C20H21N5O2S — CID 56853584

IUPACethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN(C)Cc1ccsc1
InChIInChI=1S/C20H21N5O2S/c1-3-27-19(26)15-10-21-25(20-22-16-6-4-5-7-17(16)23-20)18(15)12-24(2)11-14-8-9-28-13-14/h4-10,13H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyWKGZIHDUWUSWSC-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.62
Rot. Bonds7

About ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate

ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate (PubChem CID 56853584) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate
PubChem CID56853584
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Nameethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN(C)Cc1ccsc1
InChIInChI=1S/C20H21N5O2S/c1-3-27-19(26)15-10-21-25(20-22-16-6-4-5-7-17(16)23-20)18(15)12-24(2)11-14-8-9-28-13-14/h4-10,13H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyWKGZIHDUWUSWSC-UHFFFAOYSA-N
XLogP3.62
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate
CID 118758520
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate (CID 56853584) is ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN(C)Cc1ccsc1.
What is the InChIKey of ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
The InChIKey is WKGZIHDUWUSWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-27-19(26)15-10-21-25(20-22-16-6-4-5-7-17(16)23-20)18(15)12-24(2)11-14-8-9-28-13-14/h4-10,13H,3,11-12H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate has a molecular weight of 395.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-benzimidazol-2-yl)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56853584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).