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

C18H16FN5O — CID 2825456

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

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

(Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 2825456) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one
PubChem CID2825456
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name(Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccccc1)c1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O/c1-23(2)12-16(17(25)13-6-4-3-5-7-13)18-20-21-22-24(18)15-10-8-14(19)9-11-15/h3-12H,1-2H3/b16-12+
InChIKeyHNWPNUPIZBWBHI-FOWTUZBSSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one (CID 2825456) is (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one is CN(C)/C=C(\C(=O)c1ccccc1)c1nnnn1-c1ccc(F)cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is HNWPNUPIZBWBHI-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-23(2)12-16(17(25)13-6-4-3-5-7-13)18-20-21-22-24(18)15-10-8-14(19)9-11-15/h3-12H,1-2H3/b16-12+.
What are the key properties of (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
(Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-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 (Z)-3-(dimethylamino)-2-[1-(4-fluorophenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2825456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).