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

C40H37N3O5 — CID 4198891

IUPACdibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H37N3O5/c1-4-46-33-22-20-31(21-23-33)38-34(24-43(42-38)32-18-12-7-13-19-32)37-35(39(44)47-25-29-14-8-5-9-15-29)27(2)41-28(3)36(37)40(45)48-26-30-16-10-6-11-17-30/h5-24,37,41H,4,25-26H2,1-3H3
InChIKeyLVIDPRRZFGXNBK-UHFFFAOYSA-N
MW639.75 g/mol
LogP7.66
Rot. Bonds11

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

dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4198891) has the molecular formula C40H37N3O5 and a molecular weight of 639.75 g/mol. Its IUPAC name is dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4198891
Molecular FormulaC40H37N3O5
Molecular Weight639.75 g/mol
Exact Mass639.27
IUPAC Namedibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H37N3O5/c1-4-46-33-22-20-31(21-23-33)38-34(24-43(42-38)32-18-12-7-13-19-32)37-35(39(44)47-25-29-14-8-5-9-15-29)27(2)41-28(3)36(37)40(45)48-26-30-16-10-6-11-17-30/h5-24,37,41H,4,25-26H2,1-3H3
InChIKeyLVIDPRRZFGXNBK-UHFFFAOYSA-N
XLogP7.66
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4198891) is dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LVIDPRRZFGXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O5/c1-4-46-33-22-20-31(21-23-33)38-34(24-43(42-38)32-18-12-7-13-19-32)37-35(39(44)47-25-29-14-8-5-9-15-29)27(2)41-28(3)36(37)40(45)48-26-30-16-10-6-11-17-30/h5-24,37,41H,4,25-26H2,1-3H3.
What are the key properties of dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 639.75 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4198891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).