4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid

C13H14ClFN6O2 — CID 174515257

IUPAC4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2nnn(-c3cc(Cl)ccc3F)n2)CC1
InChIInChI=1S/C13H14ClFN6O2/c14-9-1-2-10(15)11(7-9)21-17-12(16-18-21)8-19-3-5-20(6-4-19)13(22)23/h1-2,7H,3-6,8H2,(H,22,23)
InChIKeySPEIJELPACDYIR-UHFFFAOYSA-N
MW340.75 g/mol
LogP1.25
Rot. Bonds3

About 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid

4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 174515257) has the molecular formula C13H14ClFN6O2 and a molecular weight of 340.75 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid
PubChem CID174515257
Molecular FormulaC13H14ClFN6O2
Molecular Weight340.75 g/mol
Exact Mass340.09
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2nnn(-c3cc(Cl)ccc3F)n2)CC1
InChIInChI=1S/C13H14ClFN6O2/c14-9-1-2-10(15)11(7-9)21-17-12(16-18-21)8-19-3-5-20(6-4-19)13(22)23/h1-2,7H,3-6,8H2,(H,22,23)
InChIKeySPEIJELPACDYIR-UHFFFAOYSA-N
XLogP1.25
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(1S)-1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate
CID 11668082
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid
CID 141086189
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
2-[2-(5-chloro-2-methoxyphenyl)tetrazol-5-yl]acetic acid
CID 82305214
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
CID 154031948
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid (CID 174515257) is 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2nnn(-c3cc(Cl)ccc3F)n2)CC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is SPEIJELPACDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN6O2/c14-9-1-2-10(15)11(7-9)21-17-12(16-18-21)8-19-3-5-20(6-4-19)13(22)23/h1-2,7H,3-6,8H2,(H,22,23).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid?
4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 340.75 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174515257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).