[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate

C24H28N2O4S — CID 2153867

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2C(C)(C)C)c1OC
InChIInChI=1S/C24H28N2O4S/c1-15-11-13-17(14-12-15)31-21-16(2)25-26(24(3,4)5)22(21)30-23(27)18-9-8-10-19(28-6)20(18)29-7/h8-14H,1-7H3
InChIKeyWKJZJQSSVBATGK-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.64
Rot. Bonds6

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate (PubChem CID 2153867) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate
PubChem CID2153867
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2C(C)(C)C)c1OC
InChIInChI=1S/C24H28N2O4S/c1-15-11-13-17(14-12-15)31-21-16(2)25-26(24(3,4)5)22(21)30-23(27)18-9-8-10-19(28-6)20(18)29-7/h8-14H,1-7H3
InChIKeyWKJZJQSSVBATGK-UHFFFAOYSA-N
XLogP5.64
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3,5-dimethoxybenzoate
CID 1522451
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-dimethoxybenzoate
CID 2153868
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3,4-dimethoxybenzoate
CID 2153709
1-(tert-butyl)-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 3,4-diethoxybenzoate
CID 2153766
1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 1,3-benzodioxole-5-carboxylate
CID 1316497
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3-fluorobenzoate
CID 1522450
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 2-methylbenzoate
CID 2150707
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 2-methoxybenzoate
CID 2153705
(5-Methyl-2-phenyl-4-phenylsulfanylpyrazol-3-yl) 3,4,5-trimethoxybenzoate
CID 2153710
3-methyl-4-[(4-methylphenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 3,4,5-trimethoxybenzoate
CID 2153755
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3-methylbenzoate
CID 2153771
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 2-methoxybenzoate
CID 2153774

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate (CID 2153867) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2C(C)(C)C)c1OC.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate?
The InChIKey is WKJZJQSSVBATGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-15-11-13-17(14-12-15)31-21-16(2)25-26(24(3,4)5)22(21)30-23(27)18-9-8-10-19(28-6)20(18)29-7/h8-14H,1-7H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate has a molecular weight of 440.57 g/mol, XLogP of 5.64, 6 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-(4-methylphenyl)sulfanylpyrazol-5-yl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2153867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).