2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

C14H17N5O2 — CID 103999992

IUPAC2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCCn1nnnc1CN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17N5O2/c1-2-5-19-13(15-16-17-19)9-18-7-11-4-3-10(14(20)21)6-12(11)8-18/h3-4,6H,2,5,7-9H2,1H3,(H,20,21)
InChIKeyOVRZSSZMGHSOMV-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.30
Rot. Bonds5

About 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999992) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999992
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCCn1nnnc1CN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17N5O2/c1-2-5-19-13(15-16-17-19)9-18-7-11-4-3-10(14(20)21)6-12(11)8-18/h3-4,6H,2,5,7-9H2,1H3,(H,20,21)
InChIKeyOVRZSSZMGHSOMV-UHFFFAOYSA-N
XLogP1.30
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(1-propyltetrazol-5-yl)methyl]piperidin-4-yl]benzamide
CID 33107610
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 107045032
1-[(1-propyltetrazol-5-yl)methyl]piperazine
CID 43090479
1-methylsulfonyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine
CID 27128878
2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163493
2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163455
4-(phenoxymethyl)-1-[(1-propyltetrazol-5-yl)methyl]piperidine
CID 86831886
(2R)-N-cyclopropyl-2-hydroxy-2-[1-[(1-propyltetrazol-5-yl)methyl]piperidin-4-yl]acetamide
CID 129490316
N-propan-2-yl-2-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 86908514
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103999992) is 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is CCCn1nnnc1CN1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is OVRZSSZMGHSOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-5-19-13(15-16-17-19)9-18-7-11-4-3-10(14(20)21)6-12(11)8-18/h3-4,6H,2,5,7-9H2,1H3,(H,20,21).
What are the key properties of 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).