dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C38H32FN3O4 — CID 4985815

IUPACdibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C38H32FN3O4/c1-25-33(37(43)45-23-27-12-6-3-7-13-27)35(34(26(2)40-25)38(44)46-24-28-14-8-4-9-15-28)32-22-42(31-16-10-5-11-17-31)41-36(32)29-18-20-30(39)21-19-29/h3-22,35,40H,23-24H2,1-2H3
InChIKeyDYUWGFUMTJZZJL-UHFFFAOYSA-N
MW613.69 g/mol
LogP7.40
Rot. Bonds9

About dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4985815) has the molecular formula C38H32FN3O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4985815
Molecular FormulaC38H32FN3O4
Molecular Weight613.69 g/mol
Exact Mass613.24
IUPAC Namedibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C38H32FN3O4/c1-25-33(37(43)45-23-27-12-6-3-7-13-27)35(34(26(2)40-25)38(44)46-24-28-14-8-4-9-15-28)32-22-42(31-16-10-5-11-17-31)41-36(32)29-18-20-30(39)21-19-29/h3-22,35,40H,23-24H2,1-2H3
InChIKeyDYUWGFUMTJZZJL-UHFFFAOYSA-N
XLogP7.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4985815) is dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DYUWGFUMTJZZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN3O4/c1-25-33(37(43)45-23-27-12-6-3-7-13-27)35(34(26(2)40-25)38(44)46-24-28-14-8-4-9-15-28)32-22-42(31-16-10-5-11-17-31)41-36(32)29-18-20-30(39)21-19-29/h3-22,35,40H,23-24H2,1-2H3.
What are the key properties of dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 613.69 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4985815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).