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

C21H19FN4O3 — CID 56970811

IUPACethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1cnn2c1N(C(=O)Nc1cccc(F)c1)C(c1ccccc1)C2
InChIInChI=1S/C21H19FN4O3/c1-2-29-20(27)17-12-23-25-13-18(14-7-4-3-5-8-14)26(19(17)25)21(28)24-16-10-6-9-15(22)11-16/h3-12,18H,2,13H2,1H3,(H,24,28)
InChIKeyPWZACZYZSCVQDG-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.99
Rot. Bonds4

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

ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 56970811) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID56970811
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Nameethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1cnn2c1N(C(=O)Nc1cccc(F)c1)C(c1ccccc1)C2
InChIInChI=1S/C21H19FN4O3/c1-2-29-20(27)17-12-23-25-13-18(14-7-4-3-5-8-14)26(19(17)25)21(28)24-16-10-6-9-15(22)11-16/h3-12,18H,2,13H2,1H3,(H,24,28)
InChIKeyPWZACZYZSCVQDG-UHFFFAOYSA-N
XLogP3.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate (CID 56970811) is ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1cnn2c1N(C(=O)Nc1cccc(F)c1)C(c1ccccc1)C2.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is PWZACZYZSCVQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-2-29-20(27)17-12-23-25-13-18(14-7-4-3-5-8-14)26(19(17)25)21(28)24-16-10-6-9-15(22)11-16/h3-12,18H,2,13H2,1H3,(H,24,28).
What are the key properties of ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 56970811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).