N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline

C14H14F3N5O4 — CID 133444905

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCc1nn(C)cc1CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14F3N5O4/c1-3-10-8(7-20(2)19-10)6-18-13-11(21(23)24)4-9(14(15,16)17)5-12(13)22(25)26/h4-5,7,18H,3,6H2,1-2H3
InChIKeyPIYSLMKHGRKDLI-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.43
Rot. Bonds6

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 133444905) has the molecular formula C14H14F3N5O4 and a molecular weight of 373.29 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID133444905
Molecular FormulaC14H14F3N5O4
Molecular Weight373.29 g/mol
Exact Mass373.10
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCc1nn(C)cc1CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14F3N5O4/c1-3-10-8(7-20(2)19-10)6-18-13-11(21(23)24)4-9(14(15,16)17)5-12(13)22(25)26/h4-5,7,18H,3,6H2,1-2H3
InChIKeyPIYSLMKHGRKDLI-UHFFFAOYSA-N
XLogP3.43
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 112549966
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133444874
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 107462425
2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668796
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 115989727
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 115991394

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline (CID 133444905) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline is CCc1nn(C)cc1CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is PIYSLMKHGRKDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O4/c1-3-10-8(7-20(2)19-10)6-18-13-11(21(23)24)4-9(14(15,16)17)5-12(13)22(25)26/h4-5,7,18H,3,6H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 373.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133444905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).