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

C22H24N2O2S — CID 2150707

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C22H24N2O2S/c1-15-11-9-10-14-18(15)21(25)26-20-19(27-17-12-7-6-8-13-17)16(2)23-24(20)22(3,4)5/h6-14H,1-5H3
InChIKeyWUZHCGIPWVRUHO-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.63
Rot. Bonds4

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

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate (PubChem CID 2150707) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate
PubChem CID2150707
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C22H24N2O2S/c1-15-11-9-10-14-18(15)21(25)26-20-19(27-17-12-7-6-8-13-17)16(2)23-24(20)22(3,4)5/h6-14H,1-5H3
InChIKeyWUZHCGIPWVRUHO-UHFFFAOYSA-N
XLogP5.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 2-thiophenecarboxylate
CID 1287907
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-methylbutanoate
CID 2153852
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-dimethoxybenzoate
CID 2153868
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfonyl]-1H-pyrazol-5-yl thiophene-2-carboxylate
CID 3236657
3-Methyl-1-phenyl-1H-pyrazol-5-yl benzoate
CID 569570
1-(tert-butyl)-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 3,4-diethoxybenzoate
CID 2153766
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3-fluorobenzoate
CID 1522450
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 2-methoxybenzoate
CID 2153705
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
1-Tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-YL 2,2-dimethylpropanoate
CID 2153856

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate (CID 2150707) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate is Cc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate?
The InChIKey is WUZHCGIPWVRUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15-11-9-10-14-18(15)21(25)26-20-19(27-17-12-7-6-8-13-17)16(2)23-24(20)22(3,4)5/h6-14H,1-5H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methylbenzoate has a molecular weight of 380.51 g/mol, XLogP of 5.63, 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-methylbenzoate is sourced from PubChem (CID 2150707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).