2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

C21H15N3O3S — CID 157388924

IUPAC2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(C2=NN=C(SCC(=O)O)C2)cc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H15N3O3S/c25-21(26)12-28-20-11-19(22-23-20)17-8-16(9-18(10-17)24-27)15-6-5-13-3-1-2-4-14(13)7-15/h1-10H,11-12H2,(H,25,26)
InChIKeyBLTNTWKWRGMTTD-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.23
Rot. Bonds5

About 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (PubChem CID 157388924) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
PubChem CID157388924
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(C2=NN=C(SCC(=O)O)C2)cc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H15N3O3S/c25-21(26)12-28-20-11-19(22-23-20)17-8-16(9-18(10-17)24-27)15-6-5-13-3-1-2-4-14(13)7-15/h1-10H,11-12H2,(H,25,26)
InChIKeyBLTNTWKWRGMTTD-UHFFFAOYSA-N
XLogP5.23
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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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
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2-[[5-(1H-indol-7-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 148605762
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2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123499431
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478229
2-[[5-[1-(2-amino-2-oxoethyl)indol-3-yl]-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 153263017
2-naphthalen-2-yl-6-(3-naphthalen-2-yl-5-phenylphenyl)anthracene
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2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (CID 157388924) is 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is O=Nc1cc(C2=NN=C(SCC(=O)O)C2)cc(-c2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BLTNTWKWRGMTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-21(26)12-28-20-11-19(22-23-20)17-8-16(9-18(10-17)24-27)15-6-5-13-3-1-2-4-14(13)7-15/h1-10H,11-12H2,(H,25,26).
What are the key properties of 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid has a molecular weight of 389.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-naphthalen-2-yl-5-nitrosophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 157388924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).