2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

C13H11N3O2S — CID 148605762

IUPAC2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NN=C(c2cccc3cc[nH]c23)C1
InChIInChI=1S/C13H11N3O2S/c17-12(18)7-19-11-6-10(15-16-11)9-3-1-2-8-4-5-14-13(8)9/h1-5,14H,6-7H2,(H,17,18)
InChIKeyNDJHFDWAQAFWFE-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.49
Rot. Bonds3

About 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (PubChem CID 148605762) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
PubChem CID148605762
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NN=C(c2cccc3cc[nH]c23)C1
InChIInChI=1S/C13H11N3O2S/c17-12(18)7-19-11-6-10(15-16-11)9-3-1-2-8-4-5-14-13(8)9/h1-5,14H,6-7H2,(H,17,18)
InChIKeyNDJHFDWAQAFWFE-UHFFFAOYSA-N
XLogP2.49
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 159259333
2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 153263017
1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
CID 159486533
2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 157388924
3-(1H-indol-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117326348
4-(1H-indol-7-yl)-2-methyl-1,3-oxazole-5-carboxylic acid
CID 165438058
7-[6-[6-(1H-indol-7-yl)-2-pyridinyl]-2-pyridinyl]-1H-indole
CID 145302463
1-[[5-(3-methoxy-2-phenylmethoxyphenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
CID 157143072
(3S)-3-(1H-indol-7-yl)butanoic acid
CID 96762196
1H-indole-7-carboxylic acid;hydrochloride
CID 67635723
4-amino-4-(1H-indol-7-yl)butanoic acid
CID 82614845
7-pyrimidin-5-yl-1H-indole
CID 155804260

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (CID 148605762) is 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is O=C(O)CSC1=NN=C(c2cccc3cc[nH]c23)C1.
What is the InChIKey of 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NDJHFDWAQAFWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c17-12(18)7-19-11-6-10(15-16-11)9-3-1-2-8-4-5-14-13(8)9/h1-5,14H,6-7H2,(H,17,18).
What are the key properties of 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid has a molecular weight of 273.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 148605762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).