(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one

C16H19ClN6O — CID 30857797

IUPAC(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C\C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN6O/c1-2-3-16(24)22-10-8-21(9-11-22)12-15-18-19-20-23(15)14-6-4-13(17)5-7-14/h2-7H,8-12H2,1H3/b3-2-
InChIKeyUDUGFLYLDKTRJS-IHWYPQMZSA-N
MW346.82 g/mol
LogP1.54
Rot. Bonds4

About (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one

(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 30857797) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
PubChem CID30857797
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C\C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN6O/c1-2-3-16(24)22-10-8-21(9-11-22)12-15-18-19-20-23(15)14-6-4-13(17)5-7-14/h2-7H,8-12H2,1H3/b3-2-
InChIKeyUDUGFLYLDKTRJS-IHWYPQMZSA-N
XLogP1.54
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.54
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)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one (CID 30857797) is (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one is C/C=C\C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is UDUGFLYLDKTRJS-IHWYPQMZSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-2-3-16(24)22-10-8-21(9-11-22)12-15-18-19-20-23(15)14-6-4-13(17)5-7-14/h2-7H,8-12H2,1H3/b3-2-.
What are the key properties of (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 346.82 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 30857797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).