dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C23H22N2O6 — CID 169388517

IUPACdimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C3OCCCO3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H22N2O6/c1-28-21(26)18-19(15-9-11-16(12-10-15)23-30-13-6-14-31-23)24-25(20(18)22(27)29-2)17-7-4-3-5-8-17/h3-5,7-12,23H,6,13-14H2,1-2H3
InChIKeyWARALOMQLMKCSE-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.55
Rot. Bonds5

About dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388517) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388517
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namedimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C3OCCCO3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H22N2O6/c1-28-21(26)18-19(15-9-11-16(12-10-15)23-30-13-6-14-31-23)24-25(20(18)22(27)29-2)17-7-4-3-5-8-17/h3-5,7-12,23H,6,13-14H2,1-2H3
InChIKeyWARALOMQLMKCSE-UHFFFAOYSA-N
XLogP3.55
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388517) is dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C3OCCCO3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is WARALOMQLMKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-28-21(26)18-19(15-9-11-16(12-10-15)23-30-13-6-14-31-23)24-25(20(18)22(27)29-2)17-7-4-3-5-8-17/h3-5,7-12,23H,6,13-14H2,1-2H3.
What are the key properties of dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).