1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide

C14H13F3N4O3 — CID 75519057

IUPAC1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide
SMILESCc1cccc(C(NC(=O)c2c([N+](=O)[O-])cnn2C)C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O3/c1-8-4-3-5-9(6-8)12(14(15,16)17)19-13(22)11-10(21(23)24)7-18-20(11)2/h3-7,12H,1-2H3,(H,19,22)
InChIKeyUISJGKLAHDFYGN-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.67
Rot. Bonds4

About 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide

1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide (PubChem CID 75519057) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide
PubChem CID75519057
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide
SMILESCc1cccc(C(NC(=O)c2c([N+](=O)[O-])cnn2C)C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O3/c1-8-4-3-5-9(6-8)12(14(15,16)17)19-13(22)11-10(21(23)24)7-18-20(11)2/h3-7,12H,1-2H3,(H,19,22)
InChIKeyUISJGKLAHDFYGN-UHFFFAOYSA-N
XLogP2.67
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

Analyze 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
CID 19478382
N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478446
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 98219945
N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 97339035
1-methyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]pyrazole-5-carboxamide
CID 4769963
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 19580199

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide (CID 75519057) is 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide is Cc1cccc(C(NC(=O)c2c([N+](=O)[O-])cnn2C)C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide?
The InChIKey is UISJGKLAHDFYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-8-4-3-5-9(6-8)12(14(15,16)17)19-13(22)11-10(21(23)24)7-18-20(11)2/h3-7,12H,1-2H3,(H,19,22).
What are the key properties of 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide?
1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 75519057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).