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

C29H31N3O4 — CID 988410

IUPACdiethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C29H31N3O4/c1-6-35-28(33)24-19(4)30-20(5)25(29(34)36-7-2)26(24)23-17-32(22-11-9-8-10-12-22)31-27(23)21-15-13-18(3)14-16-21/h8-17,26,30H,6-7H2,1-5H3
InChIKeyRNXGCOONIKRCFB-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.21
Rot. Bonds7

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

diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 988410) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID988410
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Namediethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C29H31N3O4/c1-6-35-28(33)24-19(4)30-20(5)25(29(34)36-7-2)26(24)23-17-32(22-11-9-8-10-12-22)31-27(23)21-15-13-18(3)14-16-21/h8-17,26,30H,6-7H2,1-5H3
InChIKeyRNXGCOONIKRCFB-UHFFFAOYSA-N
XLogP5.21
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 988410) is diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RNXGCOONIKRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-6-35-28(33)24-19(4)30-20(5)25(29(34)36-7-2)26(24)23-17-32(22-11-9-8-10-12-22)31-27(23)21-15-13-18(3)14-16-21/h8-17,26,30H,6-7H2,1-5H3.
What are the key properties of diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 988410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).