[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate

C22H23N3O4 — CID 42727198

IUPAC[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(-n2nc(C(C)C)cc2OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H23N3O4/c1-13(2)18-12-21(24(23-18)19-9-6-14(3)10-16(19)5)29-22(26)17-8-7-15(4)20(11-17)25(27)28/h6-13H,1-5H3
InChIKeyCIRPFJFGYACJHL-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.05
Rot. Bonds5

About [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate

[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate (PubChem CID 42727198) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
PubChem CID42727198
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(-n2nc(C(C)C)cc2OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H23N3O4/c1-13(2)18-12-21(24(23-18)19-9-6-14(3)10-16(19)5)29-22(26)17-8-7-15(4)20(11-17)25(27)28/h6-13H,1-5H3
InChIKeyCIRPFJFGYACJHL-UHFFFAOYSA-N
XLogP5.05
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
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

[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
CID 42727250
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
CID 886134
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate
CID 42726828
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
CID 42727298
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
1,4-dimethyl-2-nitrobenzene
CID 20849377
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate (CID 42727198) is [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(-n2nc(C(C)C)cc2OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is CIRPFJFGYACJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13(2)18-12-21(24(23-18)19-9-6-14(3)10-16(19)5)29-22(26)17-8-7-15(4)20(11-17)25(27)28/h6-13H,1-5H3.
What are the key properties of [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate?
[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 393.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 42727198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).