6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol

C17H16N4O3 — CID 137127314

IUPAC6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESCc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C17H16N4O3/c1-10-17(11(2)20(3)19-10)18-9-15-14-6-5-13(21(23)24)8-12(14)4-7-16(15)22/h4-9,22H,1-3H3/b18-9+
InChIKeyOHEJGZAELFQGAA-GIJQJNRQSA-N
MW324.34 g/mol
LogP3.55
Rot. Bonds3

About 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol

6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol (PubChem CID 137127314) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
PubChem CID137127314
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESCc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C17H16N4O3/c1-10-17(11(2)20(3)19-10)18-9-15-14-6-5-13(21(23)24)8-12(14)4-7-16(15)22/h4-9,22H,1-3H3/b18-9+
InChIKeyOHEJGZAELFQGAA-GIJQJNRQSA-N
XLogP3.55
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.55
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'}

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Related Compounds

6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
CID 1278069
1-[(4-morpholin-4-ylphenyl)iminomethyl]-6-nitronaphthalen-2-ol
CID 135814326
1-(2-azido-4,6-dinitrophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine
CID 11450762
1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol
CID 2297632
1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol
CID 4166602
2-hydroxy-N-[(Z)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135890916
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9116933
3-[(2Z)-2-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 136719030
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822128
4-chloro-1,3-dimethyl-7-nitropyrazolo[3,4-b]quinoline
CID 124927414
1-anthracen-9-yl-N-(2-methyl-5-nitrophenyl)methanimine
CID 932242

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
The IUPAC name of 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol (CID 137127314) is 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
The canonical SMILES for 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol is Cc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
The InChIKey is OHEJGZAELFQGAA-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-17(11(2)20(3)19-10)18-9-15-14-6-5-13(21(23)24)8-12(14)4-7-16(15)22/h4-9,22H,1-3H3/b18-9+.
What are the key properties of 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol has a molecular weight of 324.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 137127314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).