(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate

C21H20Cl2N2O2S — CID 5048639

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cc(Cl)ccc2Cl)c1Sc1ccccc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-18(28-15-8-6-5-7-9-15)19(25(24-13)21(2,3)4)27-20(26)16-12-14(22)10-11-17(16)23/h5-12H,1-4H3
InChIKeyAQWUVLKTGGLVGE-UHFFFAOYSA-N
MW435.38 g/mol
LogP6.62
Rot. Bonds4

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate (PubChem CID 5048639) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
PubChem CID5048639
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cc(Cl)ccc2Cl)c1Sc1ccccc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-18(28-15-8-6-5-7-9-15)19(25(24-13)21(2,3)4)27-20(26)16-12-14(22)10-11-17(16)23/h5-12H,1-4H3
InChIKeyAQWUVLKTGGLVGE-UHFFFAOYSA-N
XLogP6.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate (CID 5048639) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2cc(Cl)ccc2Cl)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate?
The InChIKey is AQWUVLKTGGLVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-13-18(28-15-8-6-5-7-9-15)19(25(24-13)21(2,3)4)27-20(26)16-12-14(22)10-11-17(16)23/h5-12H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate has a molecular weight of 435.38 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate is sourced from PubChem (CID 5048639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).