methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate

C20H17N5O3 — CID 135351087

IUPACmethyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
InChIInChI=1S/C20H17N5O3/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14/h2-6,9,11,14H,7-8,10H2,1H3
InChIKeyBSDOWRWXDWARDL-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.62
Rot. Bonds4

About methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate

methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 135351087) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID135351087
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Namemethyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
InChIInChI=1S/C20H17N5O3/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14/h2-6,9,11,14H,7-8,10H2,1H3
InChIKeyBSDOWRWXDWARDL-UHFFFAOYSA-N
XLogP2.62
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate (CID 135351087) is methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.
What is the InChIKey of methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is BSDOWRWXDWARDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14/h2-6,9,11,14H,7-8,10H2,1H3.
What are the key properties of methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 135351087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).