[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate

C19H17ClN2O3S — CID 2153736

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17ClN2O3S/c1-13-18(26-16-10-8-14(20)9-11-16)19(25-17(23)12-24-2)22(21-13)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyRAHUAHOXTWBZOP-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.54
Rot. Bonds6

About [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (PubChem CID 2153736) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
PubChem CID2153736
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17ClN2O3S/c1-13-18(26-16-10-8-14(20)9-11-16)19(25-17(23)12-24-2)22(21-13)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyRAHUAHOXTWBZOP-UHFFFAOYSA-N
XLogP4.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (CID 2153736) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate is COCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The InChIKey is RAHUAHOXTWBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-13-18(26-16-10-8-14(20)9-11-16)19(25-17(23)12-24-2)22(21-13)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate has a molecular weight of 388.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methoxyacetate is sourced from PubChem (CID 2153736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).