(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C21H21N3O4S — CID 9063962

IUPAC(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCSc1ccc(COC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-20(24(26)27)15(2)23(22-14)12-16-4-8-18(9-5-16)21(25)28-13-17-6-10-19(29-3)11-7-17/h4-11H,12-13H2,1-3H3
InChIKeyBTHCKEXBKCECPC-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.54
Rot. Bonds7

About (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 9063962) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID9063962
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCSc1ccc(COC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-20(24(26)27)15(2)23(22-14)12-16-4-8-18(9-5-16)21(25)28-13-17-6-10-19(29-3)11-7-17/h4-11H,12-13H2,1-3H3
InChIKeyBTHCKEXBKCECPC-UHFFFAOYSA-N
XLogP4.54
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063897
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 47589947
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
[(1R)-1-cyanoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063956
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063917
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 16797085
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 9063962) is (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is CSc1ccc(COC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is BTHCKEXBKCECPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-20(24(26)27)15(2)23(22-14)12-16-4-8-18(9-5-16)21(25)28-13-17-6-10-19(29-3)11-7-17/h4-11H,12-13H2,1-3H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 411.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 9063962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).