2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

C19H14F3N5O6 — CID 1420566

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14F3N5O6/c1-11-5-17(27(31)32)24-25(11)10-18(28)23-13-7-14(26(29)30)9-16(8-13)33-15-4-2-3-12(6-15)19(20,21)22/h2-9H,10H2,1H3,(H,23,28)
InChIKeyXGNYHHQBGOBRLH-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.46
Rot. Bonds7

About 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (PubChem CID 1420566) has the molecular formula C19H14F3N5O6 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
PubChem CID1420566
Molecular FormulaC19H14F3N5O6
Molecular Weight465.34 g/mol
Exact Mass465.09
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14F3N5O6/c1-11-5-17(27(31)32)24-25(11)10-18(28)23-13-7-14(26(29)30)9-16(8-13)33-15-4-2-3-12(6-15)19(20,21)22/h2-9H,10H2,1H3,(H,23,28)
InChIKeyXGNYHHQBGOBRLH-UHFFFAOYSA-N
XLogP4.46
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004782
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004811
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004812
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide
CID 12004813
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
CID 12004814
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 998366
2-(3-nitro-1H-1,2,4-triazol-1-yl)-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}acetamide
CID 1636297
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004776
4-(5-methyl-3-nitro-1-pyrazolyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004777
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004816
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 12004985

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (CID 1420566) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The InChIKey is XGNYHHQBGOBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O6/c1-11-5-17(27(31)32)24-25(11)10-18(28)23-13-7-14(26(29)30)9-16(8-13)33-15-4-2-3-12(6-15)19(20,21)22/h2-9H,10H2,1H3,(H,23,28).
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide has a molecular weight of 465.34 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 1420566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).