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

C14H10FN5O4S — CID 69139322

IUPAC3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(S(=O)(=O)c2ccc(F)cc2)[nH]n1)c1ncn[nH]1
InChIInChI=1S/C14H10FN5O4S/c15-8-1-3-9(4-2-8)25(23,24)13-5-10(18-19-13)11(21)6-12(22)14-16-7-17-20-14/h1-7,21H,(H,18,19)(H,16,17,20)
InChIKeyPJWZRQBBTHLFHQ-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.28
Rot. Bonds5

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

3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139322) has the molecular formula C14H10FN5O4S and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139322
Molecular FormulaC14H10FN5O4S
Molecular Weight363.33 g/mol
Exact Mass363.04
IUPAC Name3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(S(=O)(=O)c2ccc(F)cc2)[nH]n1)c1ncn[nH]1
InChIInChI=1S/C14H10FN5O4S/c15-8-1-3-9(4-2-8)25(23,24)13-5-10(18-19-13)11(21)6-12(22)14-16-7-17-20-14/h1-7,21H,(H,18,19)(H,16,17,20)
InChIKeyPJWZRQBBTHLFHQ-UHFFFAOYSA-N
XLogP1.28
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[1-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137900
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139918
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69141827
3-[4-(4-chlorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138144
3-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139520

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139322) is 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cc(S(=O)(=O)c2ccc(F)cc2)[nH]n1)c1ncn[nH]1.
What is the InChIKey of 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is PJWZRQBBTHLFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O4S/c15-8-1-3-9(4-2-8)25(23,24)13-5-10(18-19-13)11(21)6-12(22)14-16-7-17-20-14/h1-7,21H,(H,18,19)(H,16,17,20).
What are the key properties of 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 363.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)sulfonyl-1H-pyrazol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).