[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate

C23H15ClFN3O4S — CID 3359829

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15ClFN3O4S/c1-14-21(33-19-13-6-5-12-18(19)28(30)31)22(27(26-14)15-8-3-2-4-9-15)32-23(29)20-16(24)10-7-11-17(20)25/h2-13H,1H3
InChIKeyOYNLKWVTSDAFSR-UHFFFAOYSA-N
MW483.91 g/mol
LogP6.25
Rot. Bonds6

About [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate (PubChem CID 3359829) has the molecular formula C23H15ClFN3O4S and a molecular weight of 483.91 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
PubChem CID3359829
Molecular FormulaC23H15ClFN3O4S
Molecular Weight483.91 g/mol
Exact Mass483.05
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15ClFN3O4S/c1-14-21(33-19-13-6-5-12-18(19)28(30)31)22(27(26-14)15-8-3-2-4-9-15)32-23(29)20-16(24)10-7-11-17(20)25/h2-13H,1H3
InChIKeyOYNLKWVTSDAFSR-UHFFFAOYSA-N
XLogP6.25
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate (CID 3359829) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is OYNLKWVTSDAFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O4S/c1-14-21(33-19-13-6-5-12-18(19)28(30)31)22(27(26-14)15-8-3-2-4-9-15)32-23(29)20-16(24)10-7-11-17(20)25/h2-13H,1H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 483.91 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 3359829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).