2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile

C14H11F3N4O2 — CID 118171214

IUPAC2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ccc(CC#N)cc1
InChIInChI=1S/C14H11F3N4O2/c1-9-12(21(22)23)13(14(15,16)17)19-20(9)8-11-4-2-10(3-5-11)6-7-18/h2-5H,6,8H2,1H3
InChIKeyVJOSCBPIPREYSH-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.23
Rot. Bonds4

About 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile

2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile (PubChem CID 118171214) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
PubChem CID118171214
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ccc(CC#N)cc1
InChIInChI=1S/C14H11F3N4O2/c1-9-12(21(22)23)13(14(15,16)17)19-20(9)8-11-4-2-10(3-5-11)6-7-18/h2-5H,6,8H2,1H3
InChIKeyVJOSCBPIPREYSH-UHFFFAOYSA-N
XLogP3.23
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524376
N-(2-cyanophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524355
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
N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile
CID 162597912
nitroso 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylate
CID 174815998
5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 66021181
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19524403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile (CID 118171214) is 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile?
The InChIKey is VJOSCBPIPREYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-9-12(21(22)23)13(14(15,16)17)19-20(9)8-11-4-2-10(3-5-11)6-7-18/h2-5H,6,8H2,1H3.
What are the key properties of 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile?
2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile has a molecular weight of 324.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 118171214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).