(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one

C14H16BrN5O — CID 98093019

IUPAC(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
SMILESC[C@@H](Br)C(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1
InChIInChI=1S/C14H16BrN5O/c1-10(15)13(21)12(9-19(2)3)14-16-17-18-20(14)11-7-5-4-6-8-11/h4-10H,1-3H3/b12-9+/t10-/m1/s1
InChIKeyGKAPLSRTOMGOKC-QSARLWQPSA-N
MW350.22 g/mol
LogP1.92
Rot. Bonds5

About (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one

(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one (PubChem CID 98093019) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
PubChem CID98093019
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
SMILESC[C@@H](Br)C(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1
InChIInChI=1S/C14H16BrN5O/c1-10(15)13(21)12(9-19(2)3)14-16-17-18-20(14)11-7-5-4-6-8-11/h4-10H,1-3H3/b12-9+/t10-/m1/s1
InChIKeyGKAPLSRTOMGOKC-QSARLWQPSA-N
XLogP1.92
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
CID 2780790
1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
CID 3642835
(E)-1-(2-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 93017072
(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 20835075
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780793
(Z)-3-(1-phenyltetrazol-5-yl)-4-piperidin-1-ylbut-3-en-2-one
CID 15076117
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
CID 6391508
2-[methyl-(1-phenyltetrazol-5-yl)amino]propanoic acid
CID 62637944
(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-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6075100
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6108591

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one?
The IUPAC name of (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one (CID 98093019) is (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one.
What is the SMILES notation for (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one?
The canonical SMILES for (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one is C[C@@H](Br)C(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1.
What is the InChIKey of (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one?
The InChIKey is GKAPLSRTOMGOKC-QSARLWQPSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-10(15)13(21)12(9-19(2)3)14-16-17-18-20(14)11-7-5-4-6-8-11/h4-10H,1-3H3/b12-9+/t10-/m1/s1.
What are the key properties of (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one?
(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one has a molecular weight of 350.22 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 98093019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).