(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate

C25H22N2O4S — CID 2153712

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)c(OC)c1
InChIInChI=1S/C25H22N2O4S/c1-17-23(32-20-12-8-5-9-13-20)24(27(26-17)18-10-6-4-7-11-18)31-25(28)21-15-14-19(29-2)16-22(21)30-3/h4-16H,1-3H3
InChIKeyYIQRRSGBUZPACX-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.57
Rot. Bonds7

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate (PubChem CID 2153712) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate
PubChem CID2153712
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)c(OC)c1
InChIInChI=1S/C25H22N2O4S/c1-17-23(32-20-12-8-5-9-13-20)24(27(26-17)18-10-6-4-7-11-18)31-25(28)21-15-14-19(29-2)16-22(21)30-3/h4-16H,1-3H3
InChIKeyYIQRRSGBUZPACX-UHFFFAOYSA-N
XLogP5.57
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate (CID 2153712) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2-c2ccccc2)c(OC)c1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate?
The InChIKey is YIQRRSGBUZPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-17-23(32-20-12-8-5-9-13-20)24(27(26-17)18-10-6-4-7-11-18)31-25(28)21-15-14-19(29-2)16-22(21)30-3/h4-16H,1-3H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate has a molecular weight of 446.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,4-dimethoxybenzoate is sourced from PubChem (CID 2153712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).