2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid

C11H9N3O2S — CID 155964978

IUPAC2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid
SMILESCc1c(-c2ccc(C#N)s2)cnn1CC(=O)O
InChIInChI=1S/C11H9N3O2S/c1-7-9(5-13-14(7)6-11(15)16)10-3-2-8(4-12)17-10/h2-3,5H,6H2,1H3,(H,15,16)
InChIKeyDSYCIGMTGKFVTM-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.88
Rot. Bonds3

About 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid

2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid (PubChem CID 155964978) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid
PubChem CID155964978
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid
SMILESCc1c(-c2ccc(C#N)s2)cnn1CC(=O)O
InChIInChI=1S/C11H9N3O2S/c1-7-9(5-13-14(7)6-11(15)16)10-3-2-8(4-12)17-10/h2-3,5H,6H2,1H3,(H,15,16)
InChIKeyDSYCIGMTGKFVTM-UHFFFAOYSA-N
XLogP1.88
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid (CID 155964978) is 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid is Cc1c(-c2ccc(C#N)s2)cnn1CC(=O)O.
What is the InChIKey of 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid?
The InChIKey is DSYCIGMTGKFVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-7-9(5-13-14(7)6-11(15)16)10-3-2-8(4-12)17-10/h2-3,5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid?
2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid has a molecular weight of 247.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyanothiophen-2-yl)-5-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 155964978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).