2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C22H21F3N4O4 — CID 19566480

IUPAC2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H21F3N4O4/c1-13-6-4-5-7-19(13)33-18-10-16(9-17(11-18)29(31)32)26-21(30)14(2)12-28-15(3)8-20(27-28)22(23,24)25/h4-11,14H,12H2,1-3H3,(H,26,30)
InChIKeyLOTUINWEGRJCRZ-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.49
Rot. Bonds7

About 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19566480) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19566480
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H21F3N4O4/c1-13-6-4-5-7-19(13)33-18-10-16(9-17(11-18)29(31)32)26-21(30)14(2)12-28-15(3)8-20(27-28)22(23,24)25/h4-11,14H,12H2,1-3H3,(H,26,30)
InChIKeyLOTUINWEGRJCRZ-UHFFFAOYSA-N
XLogP5.49
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.49
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'}

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Related Compounds

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}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 998916
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 998366
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1000465
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
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19566480) is 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1ccccc1Oc1cc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is LOTUINWEGRJCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-13-6-4-5-7-19(13)33-18-10-16(9-17(11-18)29(31)32)26-21(30)14(2)12-28-15(3)8-20(27-28)22(23,24)25/h4-11,14H,12H2,1-3H3,(H,26,30).
What are the key properties of 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 462.43 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19566480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).