[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate

C26H23N3O6S — CID 2153715

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C26H23N3O6S/c1-17-25(36-23-12-8-7-11-20(23)29(31)32)26(28(27-17)19-9-5-4-6-10-19)35-24(30)16-18-13-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3
InChIKeyXTMNWTLCYVECPZ-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.41
Rot. Bonds9

About [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 2153715) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID2153715
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C26H23N3O6S/c1-17-25(36-23-12-8-7-11-20(23)29(31)32)26(28(27-17)19-9-5-4-6-10-19)35-24(30)16-18-13-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3
InChIKeyXTMNWTLCYVECPZ-UHFFFAOYSA-N
XLogP5.41
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 3352144
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4282578
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
CID 3359829
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
CID 4188596
3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
CID 746388
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
CID 3420914
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153758
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
CID 4179436
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate (CID 2153715) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1OC.
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is XTMNWTLCYVECPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-17-25(36-23-12-8-7-11-20(23)29(31)32)26(28(27-17)19-9-5-4-6-10-19)35-24(30)16-18-13-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 505.55 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 2153715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).