[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate

C27H33ClN2O5S — CID 4524615

IUPAC[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc(OCC)c1OCC
InChIInChI=1S/C27H33ClN2O5S/c1-8-32-21-15-18(16-22(33-9-2)23(21)34-10-3)26(31)35-25-24(17(4)29-30(25)27(5,6)7)36-20-13-11-19(28)12-14-20/h11-16H,8-10H2,1-7H3
InChIKeyZFNFSOQYAJMPGF-UHFFFAOYSA-N
MW533.09 g/mol
LogP7.17
Rot. Bonds10

About [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate

[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate (PubChem CID 4524615) has the molecular formula C27H33ClN2O5S and a molecular weight of 533.09 g/mol. Its IUPAC name is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate
PubChem CID4524615
Molecular FormulaC27H33ClN2O5S
Molecular Weight533.09 g/mol
Exact Mass532.18
IUPAC Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc(OCC)c1OCC
InChIInChI=1S/C27H33ClN2O5S/c1-8-32-21-15-18(16-22(33-9-2)23(21)34-10-3)26(31)35-25-24(17(4)29-30(25)27(5,6)7)36-20-13-11-19(28)12-14-20/h11-16H,8-10H2,1-7H3
InChIKeyZFNFSOQYAJMPGF-UHFFFAOYSA-N
XLogP7.17
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.09
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate (CID 4524615) is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc(OCC)c1OCC.
What is the InChIKey of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The InChIKey is ZFNFSOQYAJMPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O5S/c1-8-32-21-15-18(16-22(33-9-2)23(21)34-10-3)26(31)35-25-24(17(4)29-30(25)27(5,6)7)36-20-13-11-19(28)12-14-20/h11-16H,8-10H2,1-7H3.
What are the key properties of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate has a molecular weight of 533.09 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 4524615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).