1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one

C26H28N6O3S — CID 23738909

IUPAC1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
SMILESCC(CC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H28N6O3S/c1-17(2)15-18(3)28-30-23(20-11-13-22(14-12-20)32(34)35)16-36-26(30)27-24-19(4)29(5)31(25(24)33)21-9-7-6-8-10-21/h6-14,16-17H,15H2,1-5H3/b27-26-,28-18?
InChIKeyANSQHMVLUVAVES-MZUIZAGRSA-N
MW504.62 g/mol
LogP5.43
Rot. Bonds7

About 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (PubChem CID 23738909) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
PubChem CID23738909
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Name1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
SMILESCC(CC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H28N6O3S/c1-17(2)15-18(3)28-30-23(20-11-13-22(14-12-20)32(34)35)16-36-26(30)27-24-19(4)29(5)31(25(24)33)21-9-7-6-8-10-21/h6-14,16-17H,15H2,1-5H3/b27-26-,28-18?
InChIKeyANSQHMVLUVAVES-MZUIZAGRSA-N
XLogP5.43
TPSA99.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (CID 23738909) is 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is CC(CC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
The InChIKey is ANSQHMVLUVAVES-MZUIZAGRSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-17(2)15-18(3)28-30-23(20-11-13-22(14-12-20)32(34)35)16-36-26(30)27-24-19(4)29(5)31(25(24)33)21-9-7-6-8-10-21/h6-14,16-17H,15H2,1-5H3/b27-26-,28-18?.
What are the key properties of 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one has a molecular weight of 504.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 23738909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).