(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate

C21H20N2O4 — CID 71896521

IUPAC(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)C1COCCO1
InChIInChI=1S/C21H20N2O4/c24-21(19-15-25-11-12-26-19)27-14-17-13-23(18-9-5-2-6-10-18)22-20(17)16-7-3-1-4-8-16/h1-10,13,19H,11-12,14-15H2
InChIKeyOWKBRWXNYSDNLY-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.00
Rot. Bonds5

About (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate

(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate (PubChem CID 71896521) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate
PubChem CID71896521
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)C1COCCO1
InChIInChI=1S/C21H20N2O4/c24-21(19-15-25-11-12-26-19)27-14-17-13-23(18-9-5-2-6-10-18)22-20(17)16-7-3-1-4-8-16/h1-10,13,19H,11-12,14-15H2
InChIKeyOWKBRWXNYSDNLY-UHFFFAOYSA-N
XLogP3.00
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate (CID 71896521) is (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate is O=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)C1COCCO1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate?
The InChIKey is OWKBRWXNYSDNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-21(19-15-25-11-12-26-19)27-14-17-13-23(18-9-5-2-6-10-18)22-20(17)16-7-3-1-4-8-16/h1-10,13,19H,11-12,14-15H2.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate?
(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate is sourced from PubChem (CID 71896521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).