(E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine

C10H13F3N4O2 — CID 134096016

IUPAC(E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine
SMILESCc1nn(CC(F)(F)F)c(/C=C/N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O2/c1-7-9(17(18)19)8(4-5-15(2)3)16(14-7)6-10(11,12)13/h4-5H,6H2,1-3H3/b5-4+
InChIKeyKUEYFUOZMJQYII-SNAWJCMRSA-N
MW278.23 g/mol
LogP2.19
Rot. Bonds4

About (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine

(E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine (PubChem CID 134096016) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine
PubChem CID134096016
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name(E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine
SMILESCc1nn(CC(F)(F)F)c(/C=C/N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O2/c1-7-9(17(18)19)8(4-5-15(2)3)16(14-7)6-10(11,12)13/h4-5H,6H2,1-3H3/b5-4+
InChIKeyKUEYFUOZMJQYII-SNAWJCMRSA-N
XLogP2.19
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.19
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

2-(1,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 2805422
(E)-2-(1,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 5713969
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
1-Ethenyl-3,5-dimethyl-4-nitro-1H-pyrazole
CID 13498185
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
1,5-Dimethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896711
1-(2-Fluoroethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 118262391
1-methyl-3-[(E)-2-nitroethenyl]-5-(trifluoromethyl)pyrazole
CID 154617907
1-(difluoromethyl)-5-methyl-3-[(E)-2-nitroethenyl]pyrazole
CID 178965702
1-(3-fluoropropyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 3812546
1-(2,2-difluoroethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 19576685
1,3-dimethyl-4-nitro-5-(trifluoromethyl)-1H-pyrazole
CID 19585890

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine?
The IUPAC name of (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine (CID 134096016) is (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine.
What is the SMILES notation for (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine?
The canonical SMILES for (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine is Cc1nn(CC(F)(F)F)c(/C=C/N(C)C)c1[N+](=O)[O-].
What is the InChIKey of (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine?
The InChIKey is KUEYFUOZMJQYII-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c1-7-9(17(18)19)8(4-5-15(2)3)16(14-7)6-10(11,12)13/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine?
(E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine has a molecular weight of 278.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-2-[3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethenamine is sourced from PubChem (CID 134096016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).