1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C17H23ClN6O — CID 30857784

IUPAC1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN6O/c1-17(2,3)16(25)23-10-8-22(9-11-23)12-15-19-20-21-24(15)14-6-4-13(18)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyVXNJOQSWWUGUJU-UHFFFAOYSA-N
MW362.87 g/mol
LogP2.01
Rot. Bonds3

About 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 30857784) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID30857784
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC Name1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN6O/c1-17(2,3)16(25)23-10-8-22(9-11-23)12-15-19-20-21-24(15)14-6-4-13(18)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyVXNJOQSWWUGUJU-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 30857784) is 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VXNJOQSWWUGUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O/c1-17(2,3)16(25)23-10-8-22(9-11-23)12-15-19-20-21-24(15)14-6-4-13(18)5-7-14/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 362.87 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 30857784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).