N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

C18H13N9O5 — CID 22536893

IUPACN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H13N9O5/c28-15(9-11-5-7-12(8-6-11)26(29)30)22-23-17-16(27(31)32)18(20-10-19-17)25-14-4-2-1-3-13(14)21-24-25/h1-8,10H,9H2,(H,22,28)(H,19,20,23)
InChIKeyIXJDRIKNYMYXRO-UHFFFAOYSA-N
MW435.36 g/mol
LogP1.71
Rot. Bonds7

About N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide (PubChem CID 22536893) has the molecular formula C18H13N9O5 and a molecular weight of 435.36 g/mol. Its IUPAC name is N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide.

Molecular Properties

Compound NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
PubChem CID22536893
Molecular FormulaC18H13N9O5
Molecular Weight435.36 g/mol
Exact Mass435.10
IUPAC NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H13N9O5/c28-15(9-11-5-7-12(8-6-11)26(29)30)22-23-17-16(27(31)32)18(20-10-19-17)25-14-4-2-1-3-13(14)21-24-25/h1-8,10H,9H2,(H,22,28)(H,19,20,23)
InChIKeyIXJDRIKNYMYXRO-UHFFFAOYSA-N
XLogP1.71
TPSA183.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537094
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 22527352
2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536861
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22537752

Frequently Asked Questions

What is the IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide (CID 22536893) is N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide.
What is the SMILES notation for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The canonical SMILES for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide is O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The InChIKey is IXJDRIKNYMYXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N9O5/c28-15(9-11-5-7-12(8-6-11)26(29)30)22-23-17-16(27(31)32)18(20-10-19-17)25-14-4-2-1-3-13(14)21-24-25/h1-8,10H,9H2,(H,22,28)(H,19,20,23).
What are the key properties of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide has a molecular weight of 435.36 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide is sourced from PubChem (CID 22536893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).