(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate

C26H24N2O5S — CID 2153710

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H24N2O5S/c1-17-24(34-20-13-9-6-10-14-20)25(28(27-17)19-11-7-5-8-12-19)33-26(29)18-15-21(30-2)23(32-4)22(16-18)31-3/h5-16H,1-4H3
InChIKeyQTOSPLAUWLGNFW-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.58
Rot. Bonds8

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate (PubChem CID 2153710) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate
PubChem CID2153710
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H24N2O5S/c1-17-24(34-20-13-9-6-10-14-20)25(28(27-17)19-11-7-5-8-12-19)33-26(29)18-15-21(30-2)23(32-4)22(16-18)31-3/h5-16H,1-4H3
InChIKeyQTOSPLAUWLGNFW-UHFFFAOYSA-N
XLogP5.58
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate (CID 2153710) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is QTOSPLAUWLGNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-17-24(34-20-13-9-6-10-14-20)25(28(27-17)19-11-7-5-8-12-19)33-26(29)18-15-21(30-2)23(32-4)22(16-18)31-3/h5-16H,1-4H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 476.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2153710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).