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

C22H25N3O4 — CID 10318527

IUPACdimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnn(Cc2ccccc2)c1C
InChIInChI=1S/C22H25N3O4/c1-13-18(21(26)28-4)20(19(14(2)24-13)22(27)29-5)17-11-23-25(15(17)3)12-16-9-7-6-8-10-16/h6-11,20,24H,12H2,1-5H3
InChIKeyZSFIRMVXLDIOPZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.82
Rot. Bonds5

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

dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10318527) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10318527
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namedimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnn(Cc2ccccc2)c1C
InChIInChI=1S/C22H25N3O4/c1-13-18(21(26)28-4)20(19(14(2)24-13)22(27)29-5)17-11-23-25(15(17)3)12-16-9-7-6-8-10-16/h6-11,20,24H,12H2,1-5H3
InChIKeyZSFIRMVXLDIOPZ-UHFFFAOYSA-N
XLogP2.82
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11503173
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
methyl 7-benzyl-2-methyl-4-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
CID 12818455
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
5-methoxycarbonyl-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylic acid
CID 67842681

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10318527) is dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnn(Cc2ccccc2)c1C.
What is the InChIKey of dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZSFIRMVXLDIOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13-18(21(26)28-4)20(19(14(2)24-13)22(27)29-5)17-11-23-25(15(17)3)12-16-9-7-6-8-10-16/h6-11,20,24H,12H2,1-5H3.
What are the key properties of dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1-benzyl-5-methylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10318527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).