(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one

C18H16FN5O — CID 93017072

IUPAC(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(F)cc1)c1nnnn1-c1ccccc1
InChIInChI=1S/C18H16FN5O/c1-23(2)12-16(17(25)13-8-10-14(19)11-9-13)18-20-21-22-24(18)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12-
InChIKeyQRHDIYKWFUFHCI-VBKFSLOCSA-N
MW337.36 g/mol
LogP2.59
Rot. Bonds5

About (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one (PubChem CID 93017072) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
PubChem CID93017072
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(F)cc1)c1nnnn1-c1ccccc1
InChIInChI=1S/C18H16FN5O/c1-23(2)12-16(17(25)13-8-10-14(19)11-9-13)18-20-21-22-24(18)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12-
InChIKeyQRHDIYKWFUFHCI-VBKFSLOCSA-N
XLogP2.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.59
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

(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 20835075
(E)-1-(2-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
CID 2780790
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780793
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6075100
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780803
1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
CID 3642835
(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
CID 98093019
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
CID 2802087
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6108591
1-(4-fluorophenyl)tetrazole-5-carboxylic acid
CID 83883582
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 3311918

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one (CID 93017072) is (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(F)cc1)c1nnnn1-c1ccccc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
The InChIKey is QRHDIYKWFUFHCI-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-23(2)12-16(17(25)13-8-10-14(19)11-9-13)18-20-21-22-24(18)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12-.
What are the key properties of (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one has a molecular weight of 337.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 93017072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).