1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one

C9H15N5O — CID 154843219

IUPAC1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nn[nH]n2)C1
InChIInChI=1S/C9H15N5O/c1-2-3-8(15)14-5-4-7(6-14)9-10-12-13-11-9/h7H,2-6H2,1H3,(H,10,11,12,13)
InChIKeyPPBJTSQOLCODLG-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.32
Rot. Bonds3

About 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one

1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 154843219) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID154843219
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nn[nH]n2)C1
InChIInChI=1S/C9H15N5O/c1-2-3-8(15)14-5-4-7(6-14)9-10-12-13-11-9/h7H,2-6H2,1H3,(H,10,11,12,13)
InChIKeyPPBJTSQOLCODLG-UHFFFAOYSA-N
XLogP0.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 164639816
2-fluoro-2-methyl-1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 167851854
3-(2H-tetrazol-5-yl)azetidine-1-carboxylic acid
CID 67107417
N-cyclooctyl-4-(2H-tetrazol-5-yl)piperidine-1-carboxamide
CID 138047066
tert-butyl N-[1-[3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclobutyl]carbamate
CID 166299406
tert-butyl N-[2-methyl-4-oxo-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 75387001
[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 154847972
(3R)-3-(2-fluorophenyl)-1-[(3R)-3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
CID 97086390
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
CID 97086387
4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
CID 46991069
1-(3-sulfanylpyrrolidin-1-yl)butan-1-one
CID 165402079
[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975479

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one (CID 154843219) is 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC(c2nn[nH]n2)C1.
What is the InChIKey of 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is PPBJTSQOLCODLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-2-3-8(15)14-5-4-7(6-14)9-10-12-13-11-9/h7H,2-6H2,1H3,(H,10,11,12,13).
What are the key properties of 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 209.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 154843219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).