dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C43H42N4O6S — CID 45042889

IUPACdibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C43H42N4O6S/c1-30-38(42(48)52-28-32-15-7-3-8-16-32)40(39(31(2)44-30)43(49)53-29-33-17-9-4-10-18-33)37-27-47(35-19-11-5-12-20-35)45-41(37)34-21-23-36(24-22-34)54(50,51)46-25-13-6-14-26-46/h3-5,7-12,15-24,27,40,44H,6,13-14,25-26,28-29H2,1-2H3
InChIKeyZKTLWGOFQLLRAS-UHFFFAOYSA-N
MW742.90 g/mol
LogP7.44
Rot. Bonds11

About dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 45042889) has the molecular formula C43H42N4O6S and a molecular weight of 742.90 g/mol. Its IUPAC name is dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID45042889
Molecular FormulaC43H42N4O6S
Molecular Weight742.90 g/mol
Exact Mass742.28
IUPAC Namedibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C43H42N4O6S/c1-30-38(42(48)52-28-32-15-7-3-8-16-32)40(39(31(2)44-30)43(49)53-29-33-17-9-4-10-18-33)37-27-47(35-19-11-5-12-20-35)45-41(37)34-21-23-36(24-22-34)54(50,51)46-25-13-6-14-26-46/h3-5,7-12,15-24,27,40,44H,6,13-14,25-26,28-29H2,1-2H3
InChIKeyZKTLWGOFQLLRAS-UHFFFAOYSA-N
XLogP7.44
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4125376
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3302653
dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3298814
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 140600717
bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4319332
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 160752427
bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3651532
dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4178103
dimethyl 2,6-dimethyl-4-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4159831
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 45042889) is dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZKTLWGOFQLLRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N4O6S/c1-30-38(42(48)52-28-32-15-7-3-8-16-32)40(39(31(2)44-30)43(49)53-29-33-17-9-4-10-18-33)37-27-47(35-19-11-5-12-20-35)45-41(37)34-21-23-36(24-22-34)54(50,51)46-25-13-6-14-26-46/h3-5,7-12,15-24,27,40,44H,6,13-14,25-26,28-29H2,1-2H3.
What are the key properties of dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 742.90 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 45042889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).