(4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate

C26H24N2O4S — CID 1301037

IUPAC(4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H24N2O4S/c1-19(2)33(30,31)23-15-13-20(14-16-23)18-32-26(29)24-17-28(22-11-7-4-8-12-22)27-25(24)21-9-5-3-6-10-21/h3-17,19H,18H2,1-2H3
InChIKeyDRCMGKJJYFVIOO-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.08
Rot. Bonds7

About (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate

(4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 1301037) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
PubChem CID1301037
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H24N2O4S/c1-19(2)33(30,31)23-15-13-20(14-16-23)18-32-26(29)24-17-28(22-11-7-4-8-12-22)27-25(24)21-9-5-3-6-10-21/h3-17,19H,18H2,1-2H3
InChIKeyDRCMGKJJYFVIOO-UHFFFAOYSA-N
XLogP5.08
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate (CID 1301037) is (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate is CC(C)S(=O)(=O)c1ccc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is DRCMGKJJYFVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-19(2)33(30,31)23-15-13-20(14-16-23)18-32-26(29)24-17-28(22-11-7-4-8-12-22)27-25(24)21-9-5-3-6-10-21/h3-17,19H,18H2,1-2H3.
What are the key properties of (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
(4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylsulfonylphenyl)methyl 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 1301037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).