[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate

C23H12ClF5N2O2S — CID 4231569

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H12ClF5N2O2S/c1-11-20(34-21-18(28)16(26)15(25)17(27)19(21)29)22(31(30-11)12-7-3-2-4-8-12)33-23(32)13-9-5-6-10-14(13)24/h2-10H,1H3
InChIKeyXSIMHIOHVMFDNA-UHFFFAOYSA-N
MW510.87 g/mol
LogP6.90
Rot. Bonds5

About [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate (PubChem CID 4231569) has the molecular formula C23H12ClF5N2O2S and a molecular weight of 510.87 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
PubChem CID4231569
Molecular FormulaC23H12ClF5N2O2S
Molecular Weight510.87 g/mol
Exact Mass510.02
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H12ClF5N2O2S/c1-11-20(34-21-18(28)16(26)15(25)17(27)19(21)29)22(31(30-11)12-7-3-2-4-8-12)33-23(32)13-9-5-6-10-14(13)24/h2-10H,1H3
InChIKeyXSIMHIOHVMFDNA-UHFFFAOYSA-N
XLogP6.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.87
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153758
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 3654203
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4624494
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
CID 3651847
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-iodobenzoate
CID 3633412
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
CID 3359829
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate
CID 3535806
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
CID 4179436
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
CID 3420914
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate
CID 5071443

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate (CID 4231569) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2Cl)c1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
The InChIKey is XSIMHIOHVMFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N2O2S/c1-11-20(34-21-18(28)16(26)15(25)17(27)19(21)29)22(31(30-11)12-7-3-2-4-8-12)33-23(32)13-9-5-6-10-14(13)24/h2-10H,1H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate has a molecular weight of 510.87 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate is sourced from PubChem (CID 4231569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).