2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol

C17H13BrN4O3 — CID 135814718

IUPAC2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol
SMILESCc1[nH]nc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1-c1cccc(Br)c1
InChIInChI=1S/C17H13BrN4O3/c1-10-16(11-3-2-4-13(18)7-11)17(21-20-10)19-9-12-8-14(22(24)25)5-6-15(12)23/h2-9,23H,1H3,(H,20,21)/b19-9+
InChIKeyXMWPMZAJJNQLIY-DJKKODMXSA-N
MW401.22 g/mol
LogP4.51
Rot. Bonds4

About 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol

2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol (PubChem CID 135814718) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol
PubChem CID135814718
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol
SMILESCc1[nH]nc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1-c1cccc(Br)c1
InChIInChI=1S/C17H13BrN4O3/c1-10-16(11-3-2-4-13(18)7-11)17(21-20-10)19-9-12-8-14(22(24)25)5-6-15(12)23/h2-9,23H,1H3,(H,20,21)/b19-9+
InChIKeyXMWPMZAJJNQLIY-DJKKODMXSA-N
XLogP4.51
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
CID 4520619
4-bromo-2-[[1-[(Z)-(3-nitrophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]phenol
CID 136904755
2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
CID 3094369
2-(3-bromophenoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4216136
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol
CID 135764877

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol (CID 135814718) is 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol is Cc1[nH]nc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1-c1cccc(Br)c1.
What is the InChIKey of 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol?
The InChIKey is XMWPMZAJJNQLIY-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c1-10-16(11-3-2-4-13(18)7-11)17(21-20-10)19-9-12-8-14(22(24)25)5-6-15(12)23/h2-9,23H,1H3,(H,20,21)/b19-9+.
What are the key properties of 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol?
2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol has a molecular weight of 401.22 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135814718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).