[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate

C26H25ClN2O3S — CID 4138630

IUPAC[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc3ccccc3c2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN2O3S/c1-17-24(33-22-13-10-20(27)11-14-22)25(29(28-17)26(2,3)4)32-23(30)16-31-21-12-9-18-7-5-6-8-19(18)15-21/h5-15H,16H2,1-4H3
InChIKeyFOXSLVUFHVPTFC-UHFFFAOYSA-N
MW481.02 g/mol
LogP6.89
Rot. Bonds6

About [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate

[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate (PubChem CID 4138630) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate.

Molecular Properties

Compound Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate
PubChem CID4138630
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc3ccccc3c2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN2O3S/c1-17-24(33-22-13-10-20(27)11-14-22)25(29(28-17)26(2,3)4)32-23(30)16-31-21-12-9-18-7-5-6-8-19(18)15-21/h5-15H,16H2,1-4H3
InChIKeyFOXSLVUFHVPTFC-UHFFFAOYSA-N
XLogP6.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate?
The IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate (CID 4138630) is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate.
What is the SMILES notation for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate?
The canonical SMILES for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate is Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc3ccccc3c2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate?
The InChIKey is FOXSLVUFHVPTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-17-24(33-22-13-10-20(27)11-14-22)25(29(28-17)26(2,3)4)32-23(30)16-31-21-12-9-18-7-5-6-8-19(18)15-21/h5-15H,16H2,1-4H3.
What are the key properties of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate?
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate has a molecular weight of 481.02 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate is sourced from PubChem (CID 4138630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).