1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea

C19H18N6O4S — CID 135651140

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N6O4S/c1-12-17(18(27)24(23(12)2)14-6-4-3-5-7-14)21-19(30)22-20-11-13-8-9-15(25(28)29)10-16(13)26/h3-11,26H,1-2H3,(H2,21,22,30)/b20-11+
InChIKeySNBQUQGFAGSHDO-RGVLZGJSSA-N
MW426.46 g/mol
LogP2.42
Rot. Bonds5

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea (PubChem CID 135651140) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea
PubChem CID135651140
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N6O4S/c1-12-17(18(27)24(23(12)2)14-6-4-3-5-7-14)21-19(30)22-20-11-13-8-9-15(25(28)29)10-16(13)26/h3-11,26H,1-2H3,(H2,21,22,30)/b20-11+
InChIKeySNBQUQGFAGSHDO-RGVLZGJSSA-N
XLogP2.42
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea (CID 135651140) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea is Cc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is SNBQUQGFAGSHDO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-12-17(18(27)24(23(12)2)14-6-4-3-5-7-14)21-19(30)22-20-11-13-8-9-15(25(28)29)10-16(13)26/h3-11,26H,1-2H3,(H2,21,22,30)/b20-11+.
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 426.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135651140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).