3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate

C22H23FN2O4 — CID 24754523

IUPAC3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(=O)OCc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C22H23FN2O4/c1-14(2)18-19(21(26)28-3)24-25(17-11-9-16(23)10-12-17)20(18)22(27)29-13-15-7-5-4-6-8-15/h4-12,14,18,20H,13H2,1-3H3/t18-,20-/m0/s1
InChIKeyITFYVWPYQBNYMQ-ICSRJNTNSA-N
MW398.43 g/mol
LogP3.56
Rot. Bonds6

About 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate

3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 24754523) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID24754523
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(=O)OCc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C22H23FN2O4/c1-14(2)18-19(21(26)28-3)24-25(17-11-9-16(23)10-12-17)20(18)22(27)29-13-15-7-5-4-6-8-15/h4-12,14,18,20H,13H2,1-3H3/t18-,20-/m0/s1
InChIKeyITFYVWPYQBNYMQ-ICSRJNTNSA-N
XLogP3.56
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate (CID 24754523) is 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate is COC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(=O)OCc2ccccc2)[C@H]1C(C)C.
What is the InChIKey of 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is ITFYVWPYQBNYMQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14(2)18-19(21(26)28-3)24-25(17-11-9-16(23)10-12-17)20(18)22(27)29-13-15-7-5-4-6-8-15/h4-12,14,18,20H,13H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate?
3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 398.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 24754523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).