4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione

C13H9N5O3S — CID 135782402

IUPAC4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione
SMILESO=[N+]([O-])c1cccc(C2=NN=C/C2=C/c2[nH]c(=S)[nH]c2O)c1
InChIInChI=1S/C13H9N5O3S/c19-12-10(15-13(22)16-12)5-8-6-14-17-11(8)7-2-1-3-9(4-7)18(20)21/h1-6,19H,(H2,15,16,22)/b8-5-
InChIKeyCOODITRSENSYCD-YVMONPNESA-N
MW315.31 g/mol
LogP2.56
Rot. Bonds3

About 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione

4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione (PubChem CID 135782402) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione
PubChem CID135782402
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione
SMILESO=[N+]([O-])c1cccc(C2=NN=C/C2=C/c2[nH]c(=S)[nH]c2O)c1
InChIInChI=1S/C13H9N5O3S/c19-12-10(15-13(22)16-12)5-8-6-14-17-11(8)7-2-1-3-9(4-7)18(20)21/h1-6,19H,(H2,15,16,22)/b8-5-
InChIKeyCOODITRSENSYCD-YVMONPNESA-N
XLogP2.56
TPSA119.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135413175
4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione
CID 135665810
4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one
CID 135782676
3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one
CID 135782398
3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione
CID 135619692
formic acid;1-nitro-3-phenylbenzene
CID 158057338
6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657621
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-hydroxy-5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66287184
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione (CID 135782402) is 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione is O=[N+]([O-])c1cccc(C2=NN=C/C2=C/c2[nH]c(=S)[nH]c2O)c1.
What is the InChIKey of 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is COODITRSENSYCD-YVMONPNESA-N. The full InChI is InChI=1S/C13H9N5O3S/c19-12-10(15-13(22)16-12)5-8-6-14-17-11(8)7-2-1-3-9(4-7)18(20)21/h1-6,19H,(H2,15,16,22)/b8-5-.
What are the key properties of 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione?
4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 315.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 135782402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).