4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione

C17H15N3OS — CID 793655

IUPAC4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccc1O
InChIInChI=1S/C17H15N3OS/c1-12-14(11-18-15-9-5-6-10-16(15)21)17(22)20(19-12)13-7-3-2-4-8-13/h2-11,19,21H,1H3/b18-11+
InChIKeyDXFBIZPKHUGTQN-WOJGMQOQSA-N
MW309.39 g/mol
LogP4.30
Rot. Bonds3

About 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione

4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (PubChem CID 793655) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
PubChem CID793655
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccc1O
InChIInChI=1S/C17H15N3OS/c1-12-14(11-18-15-9-5-6-10-16(15)21)17(22)20(19-12)13-7-3-2-4-8-13/h2-11,19,21H,1H3/b18-11+
InChIKeyDXFBIZPKHUGTQN-WOJGMQOQSA-N
XLogP4.30
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (CID 793655) is 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccc1O.
What is the InChIKey of 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The InChIKey is DXFBIZPKHUGTQN-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12-14(11-18-15-9-5-6-10-16(15)21)17(22)20(19-12)13-7-3-2-4-8-13/h2-11,19,21H,1H3/b18-11+.
What are the key properties of 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione has a molecular weight of 309.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 793655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).