[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C21H20N4O2S — CID 55817897

IUPAC[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2csc(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-4-5-15(2)25(14)19-8-6-16(7-9-19)21(26)27-12-18-13-28-20(23-18)17-10-22-24(3)11-17/h4-11,13H,12H2,1-3H3
InChIKeyQMTPYJITGJHPAB-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.31
Rot. Bonds5

About [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 55817897) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID55817897
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2csc(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-4-5-15(2)25(14)19-8-6-16(7-9-19)21(26)27-12-18-13-28-20(23-18)17-10-22-24(3)11-17/h4-11,13H,12H2,1-3H3
InChIKeyQMTPYJITGJHPAB-UHFFFAOYSA-N
XLogP4.31
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55818192
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994837
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 32913848
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
CID 75380538
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55817839
4-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 115662825
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate
CID 9455557
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
2-(1-methylpyrazol-4-yl)-4-(phenoxymethyl)-1,3-thiazole
CID 47287665

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 55817897) is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCc2csc(-c3cnn(C)c3)n2)cc1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is QMTPYJITGJHPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-4-5-15(2)25(14)19-8-6-16(7-9-19)21(26)27-12-18-13-28-20(23-18)17-10-22-24(3)11-17/h4-11,13H,12H2,1-3H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 392.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 55817897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).