(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate

C22H25N3O4S — CID 27028144

IUPAC(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(-n3cccn3)cc2)ccc1C
InChIInChI=1S/C22H25N3O4S/c1-4-24(5-2)30(27,28)21-15-19(10-7-17(21)3)22(26)29-16-18-8-11-20(12-9-18)25-14-6-13-23-25/h6-15H,4-5,16H2,1-3H3
InChIKeyKMWFASNPSPSVKG-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.57
Rot. Bonds8

About (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate

(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 27028144) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID27028144
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(-n3cccn3)cc2)ccc1C
InChIInChI=1S/C22H25N3O4S/c1-4-24(5-2)30(27,28)21-15-19(10-7-17(21)3)22(26)29-16-18-8-11-20(12-9-18)25-14-6-13-23-25/h6-15H,4-5,16H2,1-3H3
InChIKeyKMWFASNPSPSVKG-UHFFFAOYSA-N
XLogP3.57
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
(4-pyrazol-1-ylphenyl)methyl 3-methyl-4-(2-oxoimidazolidin-1-yl)benzoate
CID 47586453
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 16559005
3-(diethylsulfamoyl)-4-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55812362
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 47085073
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate (CID 27028144) is (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(-n3cccn3)cc2)ccc1C.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is KMWFASNPSPSVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-24(5-2)30(27,28)21-15-19(10-7-17(21)3)22(26)29-16-18-8-11-20(12-9-18)25-14-6-13-23-25/h6-15H,4-5,16H2,1-3H3.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 427.53 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 27028144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).