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

C16H14FN5O4S — CID 69139741

IUPAC1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FN5O4S/c1-2-10-7-13(14(23)8-15(24)16-18-20-21-19-16)22(9-10)27(25,26)12-5-3-11(17)4-6-12/h3-9,24H,2H2,1H3,(H,18,19,20,21)
InChIKeyJCWXSKKYELVYGK-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.72
Rot. Bonds6

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

1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139741) has the molecular formula C16H14FN5O4S and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139741
Molecular FormulaC16H14FN5O4S
Molecular Weight391.38 g/mol
Exact Mass391.08
IUPAC Name1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FN5O4S/c1-2-10-7-13(14(23)8-15(24)16-18-20-21-19-16)22(9-10)27(25,26)12-5-3-11(17)4-6-12/h3-9,24H,2H2,1H3,(H,18,19,20,21)
InChIKeyJCWXSKKYELVYGK-UHFFFAOYSA-N
XLogP1.72
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.72
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-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-tetrazol-5-yl)propane-1,3-dione
CID 492687
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59110099
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138124
1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138288
3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138393
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138432
1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139164
1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139211
1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139388
1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139687
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139690
1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139997

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139741) is 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is CCc1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is JCWXSKKYELVYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O4S/c1-2-10-7-13(14(23)8-15(24)16-18-20-21-19-16)22(9-10)27(25,26)12-5-3-11(17)4-6-12/h3-9,24H,2H2,1H3,(H,18,19,20,21).
What are the key properties of 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 391.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).