ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate

C20H20N6O2 — CID 50953028

IUPACethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1c(-c2ccccc2)ncn1CCc1cnc[nH]1
InChIInChI=1S/C20H20N6O2/c1-2-28-20(27)18-16(11-24-25-18)19-17(14-6-4-3-5-7-14)23-13-26(19)9-8-15-10-21-12-22-15/h3-7,10-13H,2,8-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyFSQXLRGRZMESSN-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate

ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate (PubChem CID 50953028) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate
PubChem CID50953028
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Nameethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1c(-c2ccccc2)ncn1CCc1cnc[nH]1
InChIInChI=1S/C20H20N6O2/c1-2-28-20(27)18-16(11-24-25-18)19-17(14-6-4-3-5-7-14)23-13-26(19)9-8-15-10-21-12-22-15/h3-7,10-13H,2,8-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyFSQXLRGRZMESSN-UHFFFAOYSA-N
XLogP3.08
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate (CID 50953028) is ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1-c1c(-c2ccccc2)ncn1CCc1cnc[nH]1.
What is the InChIKey of ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is FSQXLRGRZMESSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-2-28-20(27)18-16(11-24-25-18)19-17(14-6-4-3-5-7-14)23-13-26(19)9-8-15-10-21-12-22-15/h3-7,10-13H,2,8-9H2,1H3,(H,21,22)(H,24,25).
What are the key properties of ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate?
ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 50953028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).