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

C13H14ClN5O — CID 3793573

IUPAC3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5O/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
InChIKeyWSWZIJQKKMQNJS-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.81
Rot. Bonds4

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

3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one (PubChem CID 3793573) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one
PubChem CID3793573
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5O/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
InChIKeyWSWZIJQKKMQNJS-UHFFFAOYSA-N
XLogP1.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.81
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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Related Compounds

Propenone, 1-(3-chlorophenyl)-3-dimethylamino-2-(1-phenyl-5-tetrazolyl)-
CID 2825459
3-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-1-ethyl-4(1H)-quinolinone
CID 1046867
3-[1-(4-Chlorophenyl)-5-tetrazolyl]-1-methyl-4-quinolinone
CID 1210239
1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-3-(dimethylamino)-2-propen-1-one
CID 2818117
1H-Tetrazole-5-acetamide, N-(4-chlorophenyl)-
CID 3054059
(Z)-4-(dimethylamino)-3-[1-(4-ethylphenyl)tetrazol-5-yl]but-3-en-2-one
CID 2825451
N-[(E)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]-N-ethylaniline
CID 5716477
1-(4-Chlorophenyl)-5-(2-dimethylaminoethenyl)-1H-tetrazole
CID 5367727
(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5850428
(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 6003894
1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)-1H-1,2,3,4-tetraazol-5-yl]but-3-en-2-one
CID 2780803
(3Z)-4-(dimethylamino)-3-[1-(4-fluorophenyl)(1,2,3,4-tetraazol-5-yl)]but-3-en-2-one
CID 15076111

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one (CID 3793573) is 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one is CC(=O)C(=CN(C)C)c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
The InChIKey is WSWZIJQKKMQNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/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.
What are the key properties of 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one has a molecular weight of 291.74 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 3793573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).