3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid

C21H17N5O4S — CID 98118446

IUPAC3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCOc1ccc(-c2csc(N3N=C(C)[C@@H](/N=N/c4cccc(C(=O)O)c4)C3=O)n2)cc1
InChIInChI=1S/C21H17N5O4S/c1-12-18(24-23-15-5-3-4-14(10-15)20(28)29)19(27)26(25-12)21-22-17(11-31-21)13-6-8-16(30-2)9-7-13/h3-11,18H,1-2H3,(H,28,29)/b24-23+/t18-/m1/s1
InChIKeyIMWHIQLZTOQPKD-IUBFCHALSA-N
MW435.47 g/mol
LogP4.39
Rot. Bonds6

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

3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 98118446) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID98118446
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCOc1ccc(-c2csc(N3N=C(C)[C@@H](/N=N/c4cccc(C(=O)O)c4)C3=O)n2)cc1
InChIInChI=1S/C21H17N5O4S/c1-12-18(24-23-15-5-3-4-14(10-15)20(28)29)19(27)26(25-12)21-22-17(11-31-21)13-6-8-16(30-2)9-7-13/h3-11,18H,1-2H3,(H,28,29)/b24-23+/t18-/m1/s1
InChIKeyIMWHIQLZTOQPKD-IUBFCHALSA-N
XLogP4.39
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106442
4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 3101570
(4S)-4-[(2-hydroxyphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 136782951
4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106438
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 2857561
(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119086
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300
5-methyl-4-[(2-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 3666747
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 135680144
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 3106460
(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 30023824
(4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one
CID 124542586

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid (CID 98118446) is 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid is COc1ccc(-c2csc(N3N=C(C)[C@@H](/N=N/c4cccc(C(=O)O)c4)C3=O)n2)cc1.
What is the InChIKey of 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is IMWHIQLZTOQPKD-IUBFCHALSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-12-18(24-23-15-5-3-4-14(10-15)20(28)29)19(27)26(25-12)21-22-17(11-31-21)13-6-8-16(30-2)9-7-13/h3-11,18H,1-2H3,(H,28,29)/b24-23+/t18-/m1/s1.
What are the key properties of 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 435.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 98118446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).