ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C21H21F2N3O4 — CID 56522520

IUPACethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCC(O)c2ccc(F)cc2F)C1
InChIInChI=1S/C21H21F2N3O4/c1-2-30-21(29)17-11-18(26(25-17)14-6-4-3-5-7-14)20(28)24-12-19(27)15-9-8-13(22)10-16(15)23/h3-10,18-19,27H,2,11-12H2,1H3,(H,24,28)
InChIKeyOKOFDLZHVBQCJA-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.31
Rot. Bonds7

About ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56522520) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56522520
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Nameethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCC(O)c2ccc(F)cc2F)C1
InChIInChI=1S/C21H21F2N3O4/c1-2-30-21(29)17-11-18(26(25-17)14-6-4-3-5-7-14)20(28)24-12-19(27)15-9-8-13(22)10-16(15)23/h3-10,18-19,27H,2,11-12H2,1H3,(H,24,28)
InChIKeyOKOFDLZHVBQCJA-UHFFFAOYSA-N
XLogP2.31
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56522520) is ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCC(O)c2ccc(F)cc2F)C1.
What is the InChIKey of ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is OKOFDLZHVBQCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-2-30-21(29)17-11-18(26(25-17)14-6-4-3-5-7-14)20(28)24-12-19(27)15-9-8-13(22)10-16(15)23/h3-10,18-19,27H,2,11-12H2,1H3,(H,24,28).
What are the key properties of ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 417.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56522520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).