N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

C17H19F3N4O4 — CID 19281986

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1nn(CCNC(=O)c2cccc(COCC(F)(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19F3N4O4/c1-11-15(24(26)27)12(2)23(22-11)7-6-21-16(25)14-5-3-4-13(8-14)9-28-10-17(18,19)20/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,25)
InChIKeySGOSFSMHYSEGIE-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 19281986) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID19281986
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1nn(CCNC(=O)c2cccc(COCC(F)(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19F3N4O4/c1-11-15(24(26)27)12(2)23(22-11)7-6-21-16(25)14-5-3-4-13(8-14)9-28-10-17(18,19)20/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,25)
InChIKeySGOSFSMHYSEGIE-UHFFFAOYSA-N
XLogP2.92
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide 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

methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(methoxymethyl)benzamide
CID 30954909
N-({1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)-3-(trifluoromethyl)benzamide
CID 71808490
Ethyl 4-[(2,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]benzoate
CID 841384
1-methyl-N-(2-methylpropyl)-4-[({3-[(2,2,3,3-tetrafluoropropoxy)methyl]phenyl}carbonyl)amino]-1H-pyrazole-5-carboxamide
CID 19585035
1-ethyl-N-(propan-2-yl)-4-[({3-[(2,2,3,3-tetrafluoropropoxy)methyl]phenyl}carbonyl)amino]-1H-pyrazole-3-carboxamide
CID 17024088
Methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171482
4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]benzamide
CID 8487399
(2-Fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063850
(3-Fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063930
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063934
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate
CID 9415919

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (CID 19281986) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is Cc1nn(CCNC(=O)c2cccc(COCC(F)(F)F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is SGOSFSMHYSEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c1-11-15(24(26)27)12(2)23(22-11)7-6-21-16(25)14-5-3-4-13(8-14)9-28-10-17(18,19)20/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 400.36 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 19281986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).