(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C20H18F3N5O — CID 6075100

IUPAC(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3N5O/c1-13-4-10-16(11-5-13)28-19(24-25-26-28)17(12-27(2)3)18(29)14-6-8-15(9-7-14)20(21,22)23/h4-12H,1-3H3/b17-12+
InChIKeyCANRIXBZAXBOPK-SFQUDFHCSA-N
MW401.39 g/mol
LogP3.77
Rot. Bonds5

About (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6075100) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6075100
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3N5O/c1-13-4-10-16(11-5-13)28-19(24-25-26-28)17(12-27(2)3)18(29)14-6-8-15(9-7-14)20(21,22)23/h4-12H,1-3H3/b17-12+
InChIKeyCANRIXBZAXBOPK-SFQUDFHCSA-N
XLogP3.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.77
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

3-(dimethylamino)-1-phenyl-2-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)prop-2-en-1-one
CID 2825454
Propenone, 2-[1-(4-fluorophenyl)-5-tetrazolyl]-3-dimethylamino-1-phenyl-
CID 2825456
Propenone, 1-(3-chlorophenyl)-3-dimethylamino-2-(1-phenyl-5-tetrazolyl)-
CID 2825459
1-methyl-3-(1-phenyl-1H-tetraazol-5-yl)-4(1H)-quinolinone
CID 822915
phenyl(2-{[2-(1-phenyl-1H-tetraazol-5-yl)vinyl]amino}phenyl)methanone
CID 6273136
1-[3-({2-[1-(4-fluorophenyl)-1H-tetraazol-5-yl]vinyl}amino)phenyl]ethanone
CID 7285271
1-phenyl-3-(1-o-tolyl-1H-tetrazol-5-yl)propan-1-one
CID 46890277
3-[1-(4-Phenylphenyl)-1,2,3,4-tetraazol-5-yl]hydroquinolin-4-one
CID 1208121
1-(4-fluorophenyl)-3-(1-phenyl-1H-tetrazol-5-yl)propan-1-one
CID 46890423
1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-3-(dimethylamino)-2-propen-1-one
CID 2818117
1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyl-1H-tetraazol-5-yl)-2-propen-1-one
CID 5834748
(Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2817356

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6075100) is (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is CANRIXBZAXBOPK-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-13-4-10-16(11-5-13)28-19(24-25-26-28)17(12-27(2)3)18(29)14-6-8-15(9-7-14)20(21,22)23/h4-12H,1-3H3/b17-12+.
What are the key properties of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 401.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6075100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).