2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

C13H20N2O2S — CID 62408757

IUPAC2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(C(C)C2CC2)n1
InChIInChI=1S/C13H20N2O2S/c1-3-4-11-7-12(18-8-13(16)17)15(14-11)9(2)10-5-6-10/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyAQJVFAJEKSLAGZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.98
Rot. Bonds7

About 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 62408757) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
PubChem CID62408757
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(C(C)C2CC2)n1
InChIInChI=1S/C13H20N2O2S/c1-3-4-11-7-12(18-8-13(16)17)15(14-11)9(2)10-5-6-10/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyAQJVFAJEKSLAGZ-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (CID 62408757) is 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is CCCc1cc(SCC(=O)O)n(C(C)C2CC2)n1.
What is the InChIKey of 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is AQJVFAJEKSLAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-4-11-7-12(18-8-13(16)17)15(14-11)9(2)10-5-6-10/h7,9-10H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 268.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62408757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).