2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone

C14H9F6N3O3 — CID 86656110

IUPAC2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone
SMILESCc1cc(C(=O)Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F6N3O3/c1-7-4-8(2-3-9(7)23(25)26)10(24)6-22-12(14(18,19)20)5-11(21-22)13(15,16)17/h2-5H,6H2,1H3
InChIKeyQVEJQYJHFBFMBT-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.02
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone

2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone (PubChem CID 86656110) has the molecular formula C14H9F6N3O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone
PubChem CID86656110
Molecular FormulaC14H9F6N3O3
Molecular Weight381.23 g/mol
Exact Mass381.05
IUPAC Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone
SMILESCc1cc(C(=O)Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F6N3O3/c1-7-4-8(2-3-9(7)23(25)26)10(24)6-22-12(14(18,19)20)5-11(21-22)13(15,16)17/h2-5H,6H2,1H3
InChIKeyQVEJQYJHFBFMBT-UHFFFAOYSA-N
XLogP4.02
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.02
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

3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266
ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 58370457
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
1-(3-methyl-4-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 62389970
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079352
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
N-(2-methyl-4-nitrophenyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521848
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 22086569

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone (CID 86656110) is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone is Cc1cc(C(=O)Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone?
The InChIKey is QVEJQYJHFBFMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O3/c1-7-4-8(2-3-9(7)23(25)26)10(24)6-22-12(14(18,19)20)5-11(21-22)13(15,16)17/h2-5H,6H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone?
2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone has a molecular weight of 381.23 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone is sourced from PubChem (CID 86656110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).