diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H29N3O4 — CID 988454

IUPACdiethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H29N3O4/c1-5-34-27(32)23-18(3)29-19(4)24(28(33)35-6-2)25(23)22-17-31(21-15-11-8-12-16-21)30-26(22)20-13-9-7-10-14-20/h7-17,25,29H,5-6H2,1-4H3
InChIKeyKQKDWPWSRCCPOM-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.90
Rot. Bonds7

About diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 988454) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID988454
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namediethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H29N3O4/c1-5-34-27(32)23-18(3)29-19(4)24(28(33)35-6-2)25(23)22-17-31(21-15-11-8-12-16-21)30-26(22)20-13-9-7-10-14-20/h7-17,25,29H,5-6H2,1-4H3
InChIKeyKQKDWPWSRCCPOM-UHFFFAOYSA-N
XLogP4.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 988454) is diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KQKDWPWSRCCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-5-34-27(32)23-18(3)29-19(4)24(28(33)35-6-2)25(23)22-17-31(21-15-11-8-12-16-21)30-26(22)20-13-9-7-10-14-20/h7-17,25,29H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 988454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).