2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid

C17H16N2O3S — CID 118118612

IUPAC2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid
SMILESCSc1cccc(-c2ccc(-c3cc(C)nn3CC(=O)O)o2)c1
InChIInChI=1S/C17H16N2O3S/c1-11-8-14(19(18-11)10-17(20)21)16-7-6-15(22-16)12-4-3-5-13(9-12)23-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyKSFYGGFIHWKHPO-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.93
Rot. Bonds5

About 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid

2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid (PubChem CID 118118612) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid
PubChem CID118118612
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid
SMILESCSc1cccc(-c2ccc(-c3cc(C)nn3CC(=O)O)o2)c1
InChIInChI=1S/C17H16N2O3S/c1-11-8-14(19(18-11)10-17(20)21)16-7-6-15(22-16)12-4-3-5-13(9-12)23-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyKSFYGGFIHWKHPO-UHFFFAOYSA-N
XLogP3.93
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid (CID 118118612) is 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid is CSc1cccc(-c2ccc(-c3cc(C)nn3CC(=O)O)o2)c1.
What is the InChIKey of 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid?
The InChIKey is KSFYGGFIHWKHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-8-14(19(18-11)10-17(20)21)16-7-6-15(22-16)12-4-3-5-13(9-12)23-2/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid?
2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid has a molecular weight of 328.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[5-(3-methylsulfanylphenyl)furan-2-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 118118612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).