3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C11H10N6O2S — CID 174452935

IUPAC3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc(C2CC=CS2)n[nH]1)C(=O)c1nn[nH]n1
InChIInChI=1S/C11H10N6O2S/c18-8(10(19)11-14-16-17-15-11)5-6-4-7(13-12-6)9-2-1-3-20-9/h1,3-4,9H,2,5H2,(H,12,13)(H,14,15,16,17)
InChIKeyQTRUKTMALMUWLQ-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.61
Rot. Bonds5

About 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 174452935) has the molecular formula C11H10N6O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID174452935
Molecular FormulaC11H10N6O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc(C2CC=CS2)n[nH]1)C(=O)c1nn[nH]n1
InChIInChI=1S/C11H10N6O2S/c18-8(10(19)11-14-16-17-15-11)5-6-4-7(13-12-6)9-2-1-3-20-9/h1,3-4,9H,2,5H2,(H,12,13)(H,14,15,16,17)
InChIKeyQTRUKTMALMUWLQ-UHFFFAOYSA-N
XLogP0.61
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141836
3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141108
3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138709
3-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
3-[5-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140086
3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141134
3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138095
1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione
CID 175238932
3-[4-[(4-fluorophenyl)methyl]furan-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69142081
3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140107
3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140117

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 174452935) is 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1cc(C2CC=CS2)n[nH]1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is QTRUKTMALMUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2S/c18-8(10(19)11-14-16-17-15-11)5-6-4-7(13-12-6)9-2-1-3-20-9/h1,3-4,9H,2,5H2,(H,12,13)(H,14,15,16,17).
What are the key properties of 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 290.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydrothiophen-2-yl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 174452935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).