1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone

C24H23ClN6O — CID 30857832

IUPAC1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H23ClN6O/c25-20-8-10-21(11-9-20)31-23(26-27-28-31)17-29-12-14-30(15-13-29)24(32)16-19-6-3-5-18-4-1-2-7-22(18)19/h1-11H,12-17H2
InChIKeyHOFCXZNGXNLSDQ-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.36
Rot. Bonds5

About 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone

1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 30857832) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
PubChem CID30857832
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H23ClN6O/c25-20-8-10-21(11-9-20)31-23(26-27-28-31)17-29-12-14-30(15-13-29)24(32)16-19-6-3-5-18-4-1-2-7-22(18)19/h1-11H,12-17H2
InChIKeyHOFCXZNGXNLSDQ-UHFFFAOYSA-N
XLogP3.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 30936733
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 30936482
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 30936606
4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-N-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 29340715
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
2-(4-fluorophenyl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30857695
4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 29340252
(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 30936964
(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30936814
2-(4-chlorophenoxy)-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858021
(2-chloro-6-fluorophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937119

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone (CID 30857832) is 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone is O=C(Cc1cccc2ccccc12)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone?
The InChIKey is HOFCXZNGXNLSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-20-8-10-21(11-9-20)31-23(26-27-28-31)17-29-12-14-30(15-13-29)24(32)16-19-6-3-5-18-4-1-2-7-22(18)19/h1-11H,12-17H2.
What are the key properties of 1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone?
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 446.94 g/mol, XLogP of 3.36, 5 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-naphthalen-1-ylethanone is sourced from PubChem (CID 30857832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).