ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

C25H22N4O3 — CID 56971034

IUPACethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1cnn2c1N(C(=O)Nc1cccc3ccccc13)C(c1ccccc1)C2
InChIInChI=1S/C25H22N4O3/c1-2-32-24(30)20-15-26-28-16-22(18-10-4-3-5-11-18)29(23(20)28)25(31)27-21-14-8-12-17-9-6-7-13-19(17)21/h3-15,22H,2,16H2,1H3,(H,27,31)
InChIKeyTUQQUULQWOSKLO-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.01
Rot. Bonds4

About ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate

ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 56971034) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID56971034
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Nameethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1cnn2c1N(C(=O)Nc1cccc3ccccc13)C(c1ccccc1)C2
InChIInChI=1S/C25H22N4O3/c1-2-32-24(30)20-15-26-28-16-22(18-10-4-3-5-11-18)29(23(20)28)25(31)27-21-14-8-12-17-9-6-7-13-19(17)21/h3-15,22H,2,16H2,1H3,(H,27,31)
InChIKeyTUQQUULQWOSKLO-UHFFFAOYSA-N
XLogP5.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 56971034) is ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1cnn2c1N(C(=O)Nc1cccc3ccccc13)C(c1ccccc1)C2.
What is the InChIKey of ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is TUQQUULQWOSKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-32-24(30)20-15-26-28-16-22(18-10-4-3-5-11-18)29(23(20)28)25(31)27-21-14-8-12-17-9-6-7-13-19(17)21/h3-15,22H,2,16H2,1H3,(H,27,31).
What are the key properties of ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(naphthalen-1-ylcarbamoyl)-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 56971034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).