[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate

C27H26N2O5S — CID 2153755

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H26N2O5S/c1-17-11-13-21(14-12-17)35-25-18(2)28-29(20-9-7-6-8-10-20)26(25)34-27(30)19-15-22(31-3)24(33-5)23(16-19)32-4/h6-16H,1-5H3
InChIKeyRRKSRJZBZQQPAD-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.89
Rot. Bonds8

About [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate (PubChem CID 2153755) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate
PubChem CID2153755
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H26N2O5S/c1-17-11-13-21(14-12-17)35-25-18(2)28-29(20-9-7-6-8-10-20)26(25)34-27(30)19-15-22(31-3)24(33-5)23(16-19)32-4/h6-16H,1-5H3
InChIKeyRRKSRJZBZQQPAD-UHFFFAOYSA-N
XLogP5.89
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate (CID 2153755) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is RRKSRJZBZQQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-17-11-13-21(14-12-17)35-25-18(2)28-29(20-9-7-6-8-10-20)26(25)34-27(30)19-15-22(31-3)24(33-5)23(16-19)32-4/h6-16H,1-5H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 490.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2153755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).