1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C14H10FN5O4S — CID 69139005

IUPAC1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1ccnn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H10FN5O4S/c15-9-1-3-10(4-2-9)25(23,24)20-11(5-6-18-20)12(21)7-13(22)14-16-8-17-19-14/h1-8,22H,(H,16,17,19)
InChIKeyVVUCKOOLESVJAZ-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.16
Rot. Bonds5

About 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139005) has the molecular formula C14H10FN5O4S and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139005
Molecular FormulaC14H10FN5O4S
Molecular Weight363.33 g/mol
Exact Mass363.04
IUPAC Name1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1ccnn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H10FN5O4S/c15-9-1-3-10(4-2-9)25(23,24)20-11(5-6-18-20)12(21)7-13(22)14-16-8-17-19-14/h1-8,22H,(H,16,17,19)
InChIKeyVVUCKOOLESVJAZ-UHFFFAOYSA-N
XLogP1.16
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
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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Related Compounds

1-[4-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139552
1-[5-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69141203
1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69141229
(Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 22209646
1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138476
1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140918
3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138713
1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138025
1-[3-(benzenesulfonyl)-5-(2-phenylethyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139428
4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid
CID 21358916
1-[1-[(4-acetylphenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139685
(E)-3-[5-chloro-1-(2,5-dichlorophenyl)sulfonylindol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 21304505

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139005) is 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1ccnn1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is VVUCKOOLESVJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O4S/c15-9-1-3-10(4-2-9)25(23,24)20-11(5-6-18-20)12(21)7-13(22)14-16-8-17-19-14/h1-8,22H,(H,16,17,19).
What are the key properties of 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 363.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).