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

C24H17Cl2N3O5S — CID 4282578

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H17Cl2N3O5S/c1-15-23(35-21-10-6-5-9-19(21)29(31)32)24(28(27-15)17-7-3-2-4-8-17)34-22(30)14-33-20-12-11-16(25)13-18(20)26/h2-13H,14H2,1H3
InChIKeyYBLXMQKTHFDRQJ-UHFFFAOYSA-N
MW530.39 g/mol
LogP6.53
Rot. Bonds8

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

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 4282578) has the molecular formula C24H17Cl2N3O5S and a molecular weight of 530.39 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID4282578
Molecular FormulaC24H17Cl2N3O5S
Molecular Weight530.39 g/mol
Exact Mass529.03
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H17Cl2N3O5S/c1-15-23(35-21-10-6-5-9-19(21)29(31)32)24(28(27-15)17-7-3-2-4-8-17)34-22(30)14-33-20-12-11-16(25)13-18(20)26/h2-13H,14H2,1H3
InChIKeyYBLXMQKTHFDRQJ-UHFFFAOYSA-N
XLogP6.53
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.39
LogP ≤ 56.53
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (CID 4282578) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate is Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is YBLXMQKTHFDRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O5S/c1-15-23(35-21-10-6-5-9-19(21)29(31)32)24(28(27-15)17-7-3-2-4-8-17)34-22(30)14-33-20-12-11-16(25)13-18(20)26/h2-13H,14H2,1H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 530.39 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 4282578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).