[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate

C21H20BrClN2O2S — CID 3647719

IUPAC[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)cc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H20BrClN2O2S/c1-13-18(28-17-11-9-16(23)10-12-17)19(25(24-13)21(2,3)4)27-20(26)14-5-7-15(22)8-6-14/h5-12H,1-4H3
InChIKeyYOXXCAKMPLVQHX-UHFFFAOYSA-N
MW479.83 g/mol
LogP6.73
Rot. Bonds4

About [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate

[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate (PubChem CID 3647719) has the molecular formula C21H20BrClN2O2S and a molecular weight of 479.83 g/mol. Its IUPAC name is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate
PubChem CID3647719
Molecular FormulaC21H20BrClN2O2S
Molecular Weight479.83 g/mol
Exact Mass478.01
IUPAC Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)cc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H20BrClN2O2S/c1-13-18(28-17-11-9-16(23)10-12-17)19(25(24-13)21(2,3)4)27-20(26)14-5-7-15(22)8-6-14/h5-12H,1-4H3
InChIKeyYOXXCAKMPLVQHX-UHFFFAOYSA-N
XLogP6.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate
CID 2153860
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate
CID 3455509
[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] 3-(trifluoromethyl)benzoate
CID 3647730
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4524615
(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-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
CID 5048639
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-2-carboxylate
CID 3358453
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate
CID 3535806
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate
CID 3641170
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate
CID 3617404

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate?
The IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate (CID 3647719) is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate.
What is the SMILES notation for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate?
The canonical SMILES for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)cc2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate?
The InChIKey is YOXXCAKMPLVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2S/c1-13-18(28-17-11-9-16(23)10-12-17)19(25(24-13)21(2,3)4)27-20(26)14-5-7-15(22)8-6-14/h5-12H,1-4H3.
What are the key properties of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate?
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate has a molecular weight of 479.83 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate is sourced from PubChem (CID 3647719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).