(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate

C25H22N2O4S — CID 2153709

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C25H22N2O4S/c1-17-23(32-20-12-8-5-9-13-20)24(27(26-17)19-10-6-4-7-11-19)31-25(28)18-14-15-21(29-2)22(16-18)30-3/h4-16H,1-3H3
InChIKeyQPHSXFLZBMFIRW-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.57
Rot. Bonds7

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate (PubChem CID 2153709) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate
PubChem CID2153709
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C25H22N2O4S/c1-17-23(32-20-12-8-5-9-13-20)24(27(26-17)19-10-6-4-7-11-19)31-25(28)18-14-15-21(29-2)22(16-18)30-3/h4-16H,1-3H3
InChIKeyQPHSXFLZBMFIRW-UHFFFAOYSA-N
XLogP5.57
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.57
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
1-(tert-butyl)-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 3,4-diethoxybenzoate
CID 2153766
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
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-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2,4-dimethoxybenzoate
CID 2153712
3-methyl-4-[(4-methylphenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 3,4,5-trimethoxybenzoate
CID 2153755
[2-Tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-3-yl] 3,4-dimethoxybenzoate
CID 2153844
1-Tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-YL 2,3-dimethoxybenzoate
CID 2153867
1-tert-butyl-3-methyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl 1,3-benzodioxole-5-carboxylate
CID 3244034

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate (CID 2153709) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)cc1OC.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate?
The InChIKey is QPHSXFLZBMFIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-17-23(32-20-12-8-5-9-13-20)24(27(26-17)19-10-6-4-7-11-19)31-25(28)18-14-15-21(29-2)22(16-18)30-3/h4-16H,1-3H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate has a molecular weight of 446.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 2153709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).