dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H19Cl2N3O4 — CID 56931584

IUPACdimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn[nH]c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O4/c1-9-15(19(26)28-3)17(16(10(2)24-9)20(27)29-4)13-8-23-25-18(13)12-6-5-11(21)7-14(12)22/h5-8,17,24H,1-4H3,(H,23,25)
InChIKeyVSHXFUUPWUZKQO-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.96
Rot. Bonds4

About dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 56931584) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID56931584
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Namedimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn[nH]c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O4/c1-9-15(19(26)28-3)17(16(10(2)24-9)20(27)29-4)13-8-23-25-18(13)12-6-5-11(21)7-14(12)22/h5-8,17,24H,1-4H3,(H,23,25)
InChIKeyVSHXFUUPWUZKQO-UHFFFAOYSA-N
XLogP3.96
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 56931584) is dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn[nH]c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VSHXFUUPWUZKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-9-15(19(26)28-3)17(16(10(2)24-9)20(27)29-4)13-8-23-25-18(13)12-6-5-11(21)7-14(12)22/h5-8,17,24H,1-4H3,(H,23,25).
What are the key properties of dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 436.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 56931584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).