ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate

C19H22N4O6 — CID 174791980

IUPACethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccc(C(COCCOC)OC=O)cc3[nH]2)c1
InChIInChI=1S/C19H22N4O6/c1-3-28-18(25)14-9-20-23(10-14)19-21-15-5-4-13(8-16(15)22-19)17(29-12-24)11-27-7-6-26-2/h4-5,8-10,12,17H,3,6-7,11H2,1-2H3,(H,21,22)
InChIKeyRHZFTADHOYXBIT-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.80
Rot. Bonds11

About ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate

ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate (PubChem CID 174791980) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
PubChem CID174791980
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Nameethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccc(C(COCCOC)OC=O)cc3[nH]2)c1
InChIInChI=1S/C19H22N4O6/c1-3-28-18(25)14-9-20-23(10-14)19-21-15-5-4-13(8-16(15)22-19)17(29-12-24)11-27-7-6-26-2/h4-5,8-10,12,17H,3,6-7,11H2,1-2H3,(H,21,22)
InChIKeyRHZFTADHOYXBIT-UHFFFAOYSA-N
XLogP1.80
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate (CID 174791980) is ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccc(C(COCCOC)OC=O)cc3[nH]2)c1.
What is the InChIKey of ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is RHZFTADHOYXBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-3-28-18(25)14-9-20-23(10-14)19-21-15-5-4-13(8-16(15)22-19)17(29-12-24)11-27-7-6-26-2/h4-5,8-10,12,17H,3,6-7,11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 1.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[1-formyloxy-2-(2-methoxyethoxy)ethyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 174791980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).