2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid

C12H18N2O2S — CID 63354577

IUPAC2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
SMILESCCC(C)n1nc(C2CC2)cc1SCC(=O)O
InChIInChI=1S/C12H18N2O2S/c1-3-8(2)14-11(17-7-12(15)16)6-10(13-14)9-4-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyJUEVDKQMXGMSKS-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.91
Rot. Bonds6

About 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid

2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid (PubChem CID 63354577) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
PubChem CID63354577
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
SMILESCCC(C)n1nc(C2CC2)cc1SCC(=O)O
InChIInChI=1S/C12H18N2O2S/c1-3-8(2)14-11(17-7-12(15)16)6-10(13-14)9-4-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyJUEVDKQMXGMSKS-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid (CID 63354577) is 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid is CCC(C)n1nc(C2CC2)cc1SCC(=O)O.
What is the InChIKey of 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
The InChIKey is JUEVDKQMXGMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-8(2)14-11(17-7-12(15)16)6-10(13-14)9-4-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 63354577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).