(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate

C22H22N2O4S — CID 1316497

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-14-19(29-16-8-6-5-7-9-16)20(24(23-14)22(2,3)4)28-21(25)15-10-11-17-18(12-15)27-13-26-17/h5-12H,13H2,1-4H3
InChIKeyZDHSCSYVHBENQJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.05
Rot. Bonds4

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate (PubChem CID 1316497) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate
PubChem CID1316497
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-14-19(29-16-8-6-5-7-9-16)20(24(23-14)22(2,3)4)28-21(25)15-10-11-17-18(12-15)27-13-26-17/h5-12H,13H2,1-4H3
InChIKeyZDHSCSYVHBENQJ-UHFFFAOYSA-N
XLogP5.05
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate (CID 1316497) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is ZDHSCSYVHBENQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-19(29-16-8-6-5-7-9-16)20(24(23-14)22(2,3)4)28-21(25)15-10-11-17-18(12-15)27-13-26-17/h5-12H,13H2,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 1316497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).