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

C25H30N2O4S — CID 2153766

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)cc1OCC
InChIInChI=1S/C25H30N2O4S/c1-7-29-20-15-14-18(16-21(20)30-8-2)24(28)31-23-22(32-19-12-10-9-11-13-19)17(3)26-27(23)25(4,5)6/h9-16H,7-8H2,1-6H3
InChIKeyIOCQZWZOAMMPCY-UHFFFAOYSA-N
MW454.59 g/mol
LogP6.11
Rot. Bonds8

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

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate (PubChem CID 2153766) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate
PubChem CID2153766
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)cc1OCC
InChIInChI=1S/C25H30N2O4S/c1-7-29-20-15-14-18(16-21(20)30-8-2)24(28)31-23-22(32-19-12-10-9-11-13-19)17(3)26-27(23)25(4,5)6/h9-16H,7-8H2,1-6H3
InChIKeyIOCQZWZOAMMPCY-UHFFFAOYSA-N
XLogP6.11
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.11
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
Ethyl 5-(3,4-dimethoxybenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991393
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
(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
[2-Tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-3-yl] 3,4-dimethoxybenzoate
CID 2153844

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate (CID 2153766) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)cc1OCC.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate?
The InChIKey is IOCQZWZOAMMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-7-29-20-15-14-18(16-21(20)30-8-2)24(28)31-23-22(32-19-12-10-9-11-13-19)17(3)26-27(23)25(4,5)6/h9-16H,7-8H2,1-6H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate has a molecular weight of 454.59 g/mol, XLogP of 6.11, 8 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-phenylsulfanylpyrazol-5-yl) 3,4-diethoxybenzoate is sourced from PubChem (CID 2153766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).