(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate

C21H21BrN2O2S — CID 2150712

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cccc(Br)c2)c1Sc1ccccc1
InChIInChI=1S/C21H21BrN2O2S/c1-14-18(27-17-11-6-5-7-12-17)19(24(23-14)21(2,3)4)26-20(25)15-9-8-10-16(22)13-15/h5-13H,1-4H3
InChIKeyPSEJCWUTDBFZBU-UHFFFAOYSA-N
MW445.38 g/mol
LogP6.08
Rot. Bonds4

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate (PubChem CID 2150712) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate
PubChem CID2150712
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2cccc(Br)c2)c1Sc1ccccc1
InChIInChI=1S/C21H21BrN2O2S/c1-14-18(27-17-11-6-5-7-12-17)19(24(23-14)21(2,3)4)26-20(25)15-9-8-10-16(22)13-15/h5-13H,1-4H3
InChIKeyPSEJCWUTDBFZBU-UHFFFAOYSA-N
XLogP6.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate
CID 2153773
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-2-carboxylate
CID 3358453
[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-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
CID 5048639
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate
CID 2153844
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate
CID 4282579
[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) 3-cyclopentylpropanoate
CID 3468043
(2-methylphenyl) 3-bromobenzoate
CID 530789
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate
CID 3641170
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate (CID 2150712) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2cccc(Br)c2)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate?
The InChIKey is PSEJCWUTDBFZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-14-18(27-17-11-6-5-7-12-17)19(24(23-14)21(2,3)4)26-20(25)15-9-8-10-16(22)13-15/h5-13H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate has a molecular weight of 445.38 g/mol, XLogP of 6.08, 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) 3-bromobenzoate is sourced from PubChem (CID 2150712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).