1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide

C14H14F3N5O3 — CID 9277201

IUPAC1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H14F3N5O3/c1-21-8-9(7-20-21)13(23)19-5-4-18-11-3-2-10(14(15,16)17)6-12(11)22(24)25/h2-3,6-8,18H,4-5H2,1H3,(H,19,23)
InChIKeyQABVNHYPFOANBF-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.19
Rot. Bonds6

About 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide

1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide (PubChem CID 9277201) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
PubChem CID9277201
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H14F3N5O3/c1-21-8-9(7-20-21)13(23)19-5-4-18-11-3-2-10(14(15,16)17)6-12(11)22(24)25/h2-3,6-8,18H,4-5H2,1H3,(H,19,23)
InChIKeyQABVNHYPFOANBF-UHFFFAOYSA-N
XLogP2.19
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 24549850
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 24549955
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
CID 17420812
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide (CID 9277201) is 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide?
The InChIKey is QABVNHYPFOANBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-21-8-9(7-20-21)13(23)19-5-4-18-11-3-2-10(14(15,16)17)6-12(11)22(24)25/h2-3,6-8,18H,4-5H2,1H3,(H,19,23).
What are the key properties of 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide?
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide has a molecular weight of 357.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 9277201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).