3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid

C17H15N3O4S — CID 123781585

IUPAC3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1
InChIInChI=1S/C17H15N3O4S/c21-13-9-11(25-7-6-14(22)23)8-12-15(13)19-20-16(12)17(24)18-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,24)(H,19,20)(H,22,23)
InChIKeySHSOUDBQFVIIKU-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.49
Rot. Bonds6

About 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid

3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid (PubChem CID 123781585) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid
PubChem CID123781585
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1
InChIInChI=1S/C17H15N3O4S/c21-13-9-11(25-7-6-14(22)23)8-12-15(13)19-20-16(12)17(24)18-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,24)(H,19,20)(H,22,23)
InChIKeySHSOUDBQFVIIKU-UHFFFAOYSA-N
XLogP2.49
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 122659834
4-(1H-indazol-3-yl)-N-phenylbenzamide
CID 146637903
4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid
CID 123306918
N-(4-chlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20953929
molecular hydrogen;N-phenylbenzamide
CID 145238042
3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 170858629
2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
CID 144951836
5-(1H-indazol-3-yl)-N-phenyl-1H-pyrrole-3-carboxamide
CID 146637506
3,5-dioxo-N-phenylcyclopentene-1-carboxamide
CID 167537181
N-(4-ethylphenyl)-2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide
CID 6625708
4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 42000315
2-oxo-N-phenyl-3H-1,3,4-thiadiazole-5-carboxamide
CID 12025379

Frequently Asked Questions

What is the IUPAC name of 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid (CID 123781585) is 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid is O=C(O)CCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1.
What is the InChIKey of 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid?
The InChIKey is SHSOUDBQFVIIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c21-13-9-11(25-7-6-14(22)23)8-12-15(13)19-20-16(12)17(24)18-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,24)(H,19,20)(H,22,23).
What are the key properties of 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid?
3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 357.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 123781585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).