(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C22H23ClN6O2 — CID 30936964

IUPAC(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H23ClN6O2/c1-31-20-9-2-17(3-10-20)4-11-22(30)28-14-12-27(13-15-28)16-21-24-25-26-29(21)19-7-5-18(23)6-8-19/h2-11H,12-16H2,1H3/b11-4-
InChIKeyVCRFPKCNMVVYGF-WCIBSUBMSA-N
MW438.92 g/mol
LogP2.68
Rot. Bonds6

About (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 30936964) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID30936964
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H23ClN6O2/c1-31-20-9-2-17(3-10-20)4-11-22(30)28-14-12-27(13-15-28)16-21-24-25-26-29(21)19-7-5-18(23)6-8-19/h2-11H,12-16H2,1H3/b11-4-
InChIKeyVCRFPKCNMVVYGF-WCIBSUBMSA-N
XLogP2.68
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 29340252
(Z)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 30937883
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476
1-(4-chlorophenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858578
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 30938201
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 30936733
3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 30938356
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 30936482
(Z)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 30858109
1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961401

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 30936964) is (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C\C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VCRFPKCNMVVYGF-WCIBSUBMSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-31-20-9-2-17(3-10-20)4-11-22(30)28-14-12-27(13-15-28)16-21-24-25-26-29(21)19-7-5-18(23)6-8-19/h2-11H,12-16H2,1H3/b11-4-.
What are the key properties of (Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 438.92 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 30936964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).