3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C13H9FN6O4S — CID 69139251

IUPAC3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1[nH]ncc1S(=O)(=O)c1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C13H9FN6O4S/c14-7-1-3-8(4-2-7)25(23,24)11-6-15-16-12(11)9(21)5-10(22)13-17-19-20-18-13/h1-6,21H,(H,15,16)(H,17,18,19,20)
InChIKeyUNMZFIUXAVKTRR-UHFFFAOYSA-N
MW364.32 g/mol
LogP0.68
Rot. Bonds5

About 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139251) has the molecular formula C13H9FN6O4S and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139251
Molecular FormulaC13H9FN6O4S
Molecular Weight364.32 g/mol
Exact Mass364.04
IUPAC Name3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1[nH]ncc1S(=O)(=O)c1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C13H9FN6O4S/c14-7-1-3-8(4-2-7)25(23,24)11-6-15-16-12(11)9(21)5-10(22)13-17-19-20-18-13/h1-6,21H,(H,15,16)(H,17,18,19,20)
InChIKeyUNMZFIUXAVKTRR-UHFFFAOYSA-N
XLogP0.68
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139251) is 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1[nH]ncc1S(=O)(=O)c1ccc(F)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is UNMZFIUXAVKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN6O4S/c14-7-1-3-8(4-2-7)25(23,24)11-6-15-16-12(11)9(21)5-10(22)13-17-19-20-18-13/h1-6,21H,(H,15,16)(H,17,18,19,20).
What are the key properties of 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 364.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).