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

C26H25N3O4 — CID 988504

IUPACdimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H25N3O4/c1-16-21(25(30)32-3)23(22(17(2)27-16)26(31)33-4)20-15-29(19-13-9-6-10-14-19)28-24(20)18-11-7-5-8-12-18/h5-15,23,27H,1-4H3
InChIKeyDZXMKIRZVSQDHT-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.12
Rot. Bonds5

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

dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 988504) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID988504
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namedimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H25N3O4/c1-16-21(25(30)32-3)23(22(17(2)27-16)26(31)33-4)20-15-29(19-13-9-6-10-14-19)28-24(20)18-11-7-5-8-12-18/h5-15,23,27H,1-4H3
InChIKeyDZXMKIRZVSQDHT-UHFFFAOYSA-N
XLogP4.12
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 988504) is dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DZXMKIRZVSQDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-21(25(30)32-3)23(22(17(2)27-16)26(31)33-4)20-15-29(19-13-9-6-10-14-19)28-24(20)18-11-7-5-8-12-18/h5-15,23,27H,1-4H3.
What are the key properties of dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 988504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).