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

C18H16N4O3S — CID 1123712

IUPAC4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCOc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=S
InChIInChI=1S/C18H16N4O3S/c1-12-15(18(26)21(20-12)13-6-4-3-5-7-13)11-19-16-10-14(22(23)24)8-9-17(16)25-2/h3-11,20H,1-2H3/b19-11+
InChIKeyPILMDKSJXXISRA-YBFXNURJSA-N
MW368.42 g/mol
LogP4.51
Rot. Bonds5

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

4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (PubChem CID 1123712) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
PubChem CID1123712
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
SMILESCOc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=S
InChIInChI=1S/C18H16N4O3S/c1-12-15(18(26)21(20-12)13-6-4-3-5-7-13)11-19-16-10-14(22(23)24)8-9-17(16)25-2/h3-11,20H,1-2H3/b19-11+
InChIKeyPILMDKSJXXISRA-YBFXNURJSA-N
XLogP4.51
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 793655
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 2863181
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735
1-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)methanimine
CID 3520188
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135624684
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
1-anthracen-9-yl-N-(2-methyl-5-nitrophenyl)methanimine
CID 932242
3,4-dibromo-6-ethoxy-2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 4110397

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione (CID 1123712) is 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is COc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=S.
What is the InChIKey of 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
The InChIKey is PILMDKSJXXISRA-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-15(18(26)21(20-12)13-6-4-3-5-7-13)11-19-16-10-14(22(23)24)8-9-17(16)25-2/h3-11,20H,1-2H3/b19-11+.
What are the key properties of 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione?
4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione has a molecular weight of 368.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 1123712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).