2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C23H26N2O3S — CID 58071720

IUPAC2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(S(=O)Cc3ccccc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H26N2O3S/c1-3-21-20(14-23(26)27)22(4-2)25(24-21)15-17-10-12-19(13-11-17)29(28)16-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,27)
InChIKeyQSQTULRLFJHUCH-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.99
Rot. Bonds9

About 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071720) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071720
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(S(=O)Cc3ccccc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H26N2O3S/c1-3-21-20(14-23(26)27)22(4-2)25(24-21)15-17-10-12-19(13-11-17)29(28)16-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,27)
InChIKeyQSQTULRLFJHUCH-UHFFFAOYSA-N
XLogP3.99
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071720) is 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(S(=O)Cc3ccccc3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is QSQTULRLFJHUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-21-20(14-23(26)27)22(4-2)25(24-21)15-17-10-12-19(13-11-17)29(28)16-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 410.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).