3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate

C19H21N5O3 — CID 86902595

IUPAC3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)Oc1ccc(C(=O)OCCCn2nnc(-c3ccccc3)n2)cn1
InChIInChI=1S/C19H21N5O3/c1-14(2)27-17-10-9-16(13-20-17)19(25)26-12-6-11-24-22-18(21-23-24)15-7-4-3-5-8-15/h3-5,7-10,13-14H,6,11-12H2,1-2H3
InChIKeyFONYPADHCMHUEE-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.77
Rot. Bonds8

About 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate

3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate (PubChem CID 86902595) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate
PubChem CID86902595
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)Oc1ccc(C(=O)OCCCn2nnc(-c3ccccc3)n2)cn1
InChIInChI=1S/C19H21N5O3/c1-14(2)27-17-10-9-16(13-20-17)19(25)26-12-6-11-24-22-18(21-23-24)15-7-4-3-5-8-15/h3-5,7-10,13-14H,6,11-12H2,1-2H3
InChIKeyFONYPADHCMHUEE-UHFFFAOYSA-N
XLogP2.77
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate (CID 86902595) is 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate is CC(C)Oc1ccc(C(=O)OCCCn2nnc(-c3ccccc3)n2)cn1.
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate?
The InChIKey is FONYPADHCMHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-14(2)27-17-10-9-16(13-20-17)19(25)26-12-6-11-24-22-18(21-23-24)15-7-4-3-5-8-15/h3-5,7-10,13-14H,6,11-12H2,1-2H3.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate?
3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate is sourced from PubChem (CID 86902595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).