ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate

C18H21N5O3 — CID 28784723

IUPACethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN1CCOCC1
InChIInChI=1S/C18H21N5O3/c1-2-26-17(24)13-11-19-23(16(13)12-22-7-9-25-10-8-22)18-20-14-5-3-4-6-15(14)21-18/h3-6,11H,2,7-10,12H2,1H3,(H,20,21)
InChIKeyJXGBXSNETGDHRV-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.76
Rot. Bonds5

About ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate

ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate (PubChem CID 28784723) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate
PubChem CID28784723
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nameethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN1CCOCC1
InChIInChI=1S/C18H21N5O3/c1-2-26-17(24)13-11-19-23(16(13)12-22-7-9-25-10-8-22)18-20-14-5-3-4-6-15(14)21-18/h3-6,11H,2,7-10,12H2,1H3,(H,20,21)
InChIKeyJXGBXSNETGDHRV-UHFFFAOYSA-N
XLogP1.76
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate (CID 28784723) is ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1CN1CCOCC1.
What is the InChIKey of ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate?
The InChIKey is JXGBXSNETGDHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-2-26-17(24)13-11-19-23(16(13)12-22-7-9-25-10-8-22)18-20-14-5-3-4-6-15(14)21-18/h3-6,11H,2,7-10,12H2,1H3,(H,20,21).
What are the key properties of ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate?
ethyl 1-(1H-benzimidazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 1.76, 5 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-(morpholin-4-ylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 28784723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).