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

C23H31N3O6S — CID 54333431

IUPAC[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
SMILESCCCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC
InChIInChI=1S/C23H31N3O6S/c1-8-10-13-25-23(32-33(30,31)9-2)21(17(7)24-25)22(27)18-11-12-19(26(28)29)20(16(18)6)15(5)14(3)4/h11-12H,8-10,13H2,1-7H3
InChIKeySZXXPMRQUSRTNZ-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.98
Rot. Bonds10

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

[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate (PubChem CID 54333431) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
PubChem CID54333431
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
SMILESCCCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC
InChIInChI=1S/C23H31N3O6S/c1-8-10-13-25-23(32-33(30,31)9-2)21(17(7)24-25)22(27)18-11-12-19(26(28)29)20(16(18)6)15(5)14(3)4/h11-12H,8-10,13H2,1-7H3
InChIKeySZXXPMRQUSRTNZ-UHFFFAOYSA-N
XLogP4.98
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.98
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

[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
CID 54165317
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
CID 54495007
[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate
CID 54245005
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate
CID 54223815
(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone
CID 54427636
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate
CID 54268551
(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54341118
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54215069
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
CID 54162122
2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
CID 54505111
[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)phenyl]-[3-methyl-5-(2-methylpropoxy)-1-propylpyrazol-4-yl]methanone
CID 54447404
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123

Frequently Asked Questions

What is the IUPAC name of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
The IUPAC name of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate (CID 54333431) is [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate.
What is the SMILES notation for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
The canonical SMILES for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate is CCCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)CC.
What is the InChIKey of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
The InChIKey is SZXXPMRQUSRTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-8-10-13-25-23(32-33(30,31)9-2)21(17(7)24-25)22(27)18-11-12-19(26(28)29)20(16(18)6)15(5)14(3)4/h11-12H,8-10,13H2,1-7H3.
What are the key properties of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate?
[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate has a molecular weight of 477.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate is sourced from PubChem (CID 54333431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).