nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate

C12H8F3N5O5 — CID 174815998

IUPACnitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ccncc1C(=O)ON=O
InChIInChI=1S/C12H8F3N5O5/c1-6-9(20(23)24)10(12(13,14)15)17-19(6)5-7-2-3-16-4-8(7)11(21)25-18-22/h2-4H,5H2,1H3
InChIKeyWAKBWIYWNDMBLM-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.40
Rot. Bonds5

About nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate

nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 174815998) has the molecular formula C12H8F3N5O5 and a molecular weight of 359.22 g/mol. Its IUPAC name is nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namenitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate
PubChem CID174815998
Molecular FormulaC12H8F3N5O5
Molecular Weight359.22 g/mol
Exact Mass359.05
IUPAC Namenitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ccncc1C(=O)ON=O
InChIInChI=1S/C12H8F3N5O5/c1-6-9(20(23)24)10(12(13,14)15)17-19(6)5-7-2-3-16-4-8(7)11(21)25-18-22/h2-4H,5H2,1H3
InChIKeyWAKBWIYWNDMBLM-UHFFFAOYSA-N
XLogP2.40
TPSA129.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
CID 118171214
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19524448
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19524403
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524404
2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19552841
2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552837
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19524185
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524372

Frequently Asked Questions

What is the IUPAC name of nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate (CID 174815998) is nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ccncc1C(=O)ON=O.
What is the InChIKey of nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is WAKBWIYWNDMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O5/c1-6-9(20(23)24)10(12(13,14)15)17-19(6)5-7-2-3-16-4-8(7)11(21)25-18-22/h2-4H,5H2,1H3.
What are the key properties of nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate?
nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 174815998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).