[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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Related Compounds

CID 1522451
CID 1522451
CID 2153868
CID 2153868
CID 2153709
CID 2153709
CID 2153766
CID 2153766
CID 1316497
CID 1316497
CID 1368994
CID 1368994
CID 2153710
CID 2153710
CID 2153755
CID 2153755
CID 2153844
CID 2153844
CID 2153867
CID 2153867
CID 2153872
CID 2153872
CID 3244034
CID 3244034

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).