[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate

C20H25N3O6S — CID 54245005

IUPAC[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate
SMILESCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-8-22-20(29-30(7,27)28)18(14(6)21-22)19(24)15-9-10-16(23(25)26)17(13(15)5)12(4)11(2)3/h9-10H,8H2,1-7H3
InChIKeyQSQAZEFXFVQXMP-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.81
Rot. Bonds7

About [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate

[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate (PubChem CID 54245005) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate
PubChem CID54245005
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate
SMILESCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-8-22-20(29-30(7,27)28)18(14(6)21-22)19(24)15-9-10-16(23(25)26)17(13(15)5)12(4)11(2)3/h9-10H,8H2,1-7H3
InChIKeyQSQAZEFXFVQXMP-UHFFFAOYSA-N
XLogP3.81
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
CID 54333431
[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
CID 54165317
(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone
CID 54427636
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate
CID 54223815
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
CID 54495007
2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
CID 54505111
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
CID 54162122
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
CID 54466990
(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54341118
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123
[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
CID 54528043
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54215069

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate?
The IUPAC name of [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate (CID 54245005) is [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate.
What is the SMILES notation for [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate?
The canonical SMILES for [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate is CCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(C)(=O)=O.
What is the InChIKey of [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate?
The InChIKey is QSQAZEFXFVQXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-8-22-20(29-30(7,27)28)18(14(6)21-22)19(24)15-9-10-16(23(25)26)17(13(15)5)12(4)11(2)3/h9-10H,8H2,1-7H3.
What are the key properties of [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate?
[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate has a molecular weight of 435.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate is sourced from PubChem (CID 54245005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).