(Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one

C13H14FN5O — CID 15076111

IUPAC(Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C13H14FN5O/c1-9(20)12(8-18(2)3)13-15-16-17-19(13)11-6-4-10(14)5-7-11/h4-8H,1-3H3/b12-8+
InChIKeyUBYYMJQOUAGTQT-XYOKQWHBSA-N
MW275.29 g/mol
LogP1.29
Rot. Bonds4

About (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one

(Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one (PubChem CID 15076111) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
PubChem CID15076111
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name(Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C13H14FN5O/c1-9(20)12(8-18(2)3)13-15-16-17-19(13)11-6-4-10(14)5-7-11/h4-8H,1-3H3/b12-8+
InChIKeyUBYYMJQOUAGTQT-XYOKQWHBSA-N
XLogP1.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
The IUPAC name of (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one (CID 15076111) is (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
The canonical SMILES for (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one is CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(F)cc1.
What is the InChIKey of (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
The InChIKey is UBYYMJQOUAGTQT-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H14FN5O/c1-9(20)12(8-18(2)3)13-15-16-17-19(13)11-6-4-10(14)5-7-11/h4-8H,1-3H3/b12-8+.
What are the key properties of (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one?
(Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one has a molecular weight of 275.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one is sourced from PubChem (CID 15076111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).