methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate

C27H21N5O4S — CID 3413881

IUPACmethyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1
InChIInChI=1S/C27H21N5O4S/c1-35-21-14-10-17(11-15-21)22-16-37-27(28-22)32-25(33)24(23(31-32)18-6-4-3-5-7-18)30-29-20-12-8-19(9-13-20)26(34)36-2/h3-16,31H,1-2H3/b30-29+
InChIKeyPRRHHGCODRVYSL-QVIHXGFCSA-N
MW511.56 g/mol
LogP6.17
Rot. Bonds7

About methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate

methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 3413881) has the molecular formula C27H21N5O4S and a molecular weight of 511.56 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate
PubChem CID3413881
Molecular FormulaC27H21N5O4S
Molecular Weight511.56 g/mol
Exact Mass511.13
IUPAC Namemethyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1
InChIInChI=1S/C27H21N5O4S/c1-35-21-14-10-17(11-15-21)22-16-37-27(28-22)32-25(33)24(23(31-32)18-6-4-3-5-7-18)30-29-20-12-8-19(9-13-20)26(34)36-2/h3-16,31H,1-2H3/b30-29+
InChIKeyPRRHHGCODRVYSL-QVIHXGFCSA-N
XLogP6.17
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate (CID 3413881) is methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate?
The InChIKey is PRRHHGCODRVYSL-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H21N5O4S/c1-35-21-14-10-17(11-15-21)22-16-37-27(28-22)32-25(33)24(23(31-32)18-6-4-3-5-7-18)30-29-20-12-8-19(9-13-20)26(34)36-2/h3-16,31H,1-2H3/b30-29+.
What are the key properties of methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate?
methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 511.56 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 3413881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).