methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate

C17H15BrN4O3 — CID 50996715

IUPACmethyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc3c(nnn3CC3CC3)c2Br)cn1
InChIInChI=1S/C17H15BrN4O3/c1-24-17(23)12-5-4-11(8-19-12)25-14-7-6-13-16(15(14)18)20-21-22(13)9-10-2-3-10/h4-8,10H,2-3,9H2,1H3
InChIKeyIIZAJLFNXHPPTL-UHFFFAOYSA-N
MW403.24 g/mol
LogP3.58
Rot. Bonds5

About methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate

methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate (PubChem CID 50996715) has the molecular formula C17H15BrN4O3 and a molecular weight of 403.24 g/mol. Its IUPAC name is methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate
PubChem CID50996715
Molecular FormulaC17H15BrN4O3
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC Namemethyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc3c(nnn3CC3CC3)c2Br)cn1
InChIInChI=1S/C17H15BrN4O3/c1-24-17(23)12-5-4-11(8-19-12)25-14-7-6-13-16(15(14)18)20-21-22(13)9-10-2-3-10/h4-8,10H,2-3,9H2,1H3
InChIKeyIIZAJLFNXHPPTL-UHFFFAOYSA-N
XLogP3.58
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate (CID 50996715) is methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate is COC(=O)c1ccc(Oc2ccc3c(nnn3CC3CC3)c2Br)cn1.
What is the InChIKey of methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate?
The InChIKey is IIZAJLFNXHPPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3/c1-24-17(23)12-5-4-11(8-19-12)25-14-7-6-13-16(15(14)18)20-21-22(13)9-10-2-3-10/h4-8,10H,2-3,9H2,1H3.
What are the key properties of methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate?
methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate has a molecular weight of 403.24 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate is sourced from PubChem (CID 50996715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).