(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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Related Compounds

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate
CID 3535806
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate
CID 2153773
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate
CID 2150712
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3-(trifluoromethyl)benzoate
CID 3647730
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate
CID 3647719
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate
CID 2153844
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate
CID 3617404
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate
CID 4282579
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate
CID 4084684
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4524615
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
CID 3651847
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate
CID 3455509

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).