N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide

C18H19F3N4O4 — CID 2225425

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19F3N4O4/c1-29-15-6-5-12(9-14(15)25(27)28)17(26)22-7-2-8-24-13(11-3-4-11)10-16(23-24)18(19,20)21/h5-6,9-11H,2-4,7-8H2,1H3,(H,22,26)
InChIKeyCURSSEIAFSGSGU-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.52
Rot. Bonds8

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide (PubChem CID 2225425) has the molecular formula C18H19F3N4O4 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide
PubChem CID2225425
Molecular FormulaC18H19F3N4O4
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19F3N4O4/c1-29-15-6-5-12(9-14(15)25(27)28)17(26)22-7-2-8-24-13(11-3-4-11)10-16(23-24)18(19,20)21/h5-6,9-11H,2-4,7-8H2,1H3,(H,22,26)
InChIKeyCURSSEIAFSGSGU-UHFFFAOYSA-N
XLogP3.52
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 42601201
N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7831121
4-methoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 47082147
[2-[[4-(Difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2520259
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-dimethoxybenzamide
CID 2712558
4-Methoxy-3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzamide
CID 58267303
N-(2-methoxy-5-methylphenyl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide
CID 143868348
N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide
CID 158203210
N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzamide
CID 4865683
N-[2-(difluoromethoxy)-5-methylphenyl]-2-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzamide
CID 4865690
N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzamide
CID 4865693
N-[2-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865710

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide (CID 2225425) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is CURSSEIAFSGSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4/c1-29-15-6-5-12(9-14(15)25(27)28)17(26)22-7-2-8-24-13(11-3-4-11)10-16(23-24)18(19,20)21/h5-6,9-11H,2-4,7-8H2,1H3,(H,22,26).
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 412.37 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 2225425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).