4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide

C26H19N7O5S — CID 3862894

IUPAC4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide
SMILESCOc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccc(C(N)=O)cc4)c3=O)n2)cc1
InChIInChI=1S/C26H19N7O5S/c1-38-20-12-6-15(7-13-20)21-14-39-26(28-21)32-25(35)23(30-29-18-8-2-17(3-9-18)24(27)34)22(31-32)16-4-10-19(11-5-16)33(36)37/h2-14,31H,1H3,(H2,27,34)/b30-29+
InChIKeyISYPALDOEHGQOS-QVIHXGFCSA-N
MW541.55 g/mol
LogP5.39
Rot. Bonds8

About 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide

4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide (PubChem CID 3862894) has the molecular formula C26H19N7O5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide.

Molecular Properties

Compound Name4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide
PubChem CID3862894
Molecular FormulaC26H19N7O5S
Molecular Weight541.55 g/mol
Exact Mass541.12
IUPAC Name4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide
SMILESCOc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccc(C(N)=O)cc4)c3=O)n2)cc1
InChIInChI=1S/C26H19N7O5S/c1-38-20-12-6-15(7-13-20)21-14-39-26(28-21)32-25(35)23(30-29-18-8-2-17(3-9-18)24(27)34)22(31-32)16-4-10-19(11-5-16)33(36)37/h2-14,31H,1H3,(H2,27,34)/b30-29+
InChIKeyISYPALDOEHGQOS-QVIHXGFCSA-N
XLogP5.39
TPSA170.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide?
The IUPAC name of 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide (CID 3862894) is 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide.
What is the SMILES notation for 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide?
The canonical SMILES for 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide is COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccc(C(N)=O)cc4)c3=O)n2)cc1.
What is the InChIKey of 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide?
The InChIKey is ISYPALDOEHGQOS-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H19N7O5S/c1-38-20-12-6-15(7-13-20)21-14-39-26(28-21)32-25(35)23(30-29-18-8-2-17(3-9-18)24(27)34)22(31-32)16-4-10-19(11-5-16)33(36)37/h2-14,31H,1H3,(H2,27,34)/b30-29+.
What are the key properties of 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide?
4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide has a molecular weight of 541.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzamide is sourced from PubChem (CID 3862894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).