6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one

C17H13ClN4O — CID 142510634

IUPAC6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESCn1cc(-c2ccc(Cl)nc2-c2ccc3c(c2)C(=O)NC3)cn1
InChIInChI=1S/C17H13ClN4O/c1-22-9-12(8-20-22)13-4-5-15(18)21-16(13)10-2-3-11-7-19-17(23)14(11)6-10/h2-6,8-9H,7H2,1H3,(H,19,23)
InChIKeyIVWLJEYPADOFLZ-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.05
Rot. Bonds2

About 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one

6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 142510634) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one
PubChem CID142510634
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESCn1cc(-c2ccc(Cl)nc2-c2ccc3c(c2)C(=O)NC3)cn1
InChIInChI=1S/C17H13ClN4O/c1-22-9-12(8-20-22)13-4-5-15(18)21-16(13)10-2-3-11-7-19-17(23)14(11)6-10/h2-6,8-9H,7H2,1H3,(H,19,23)
InChIKeyIVWLJEYPADOFLZ-UHFFFAOYSA-N
XLogP3.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one (CID 142510634) is 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one is Cn1cc(-c2ccc(Cl)nc2-c2ccc3c(c2)C(=O)NC3)cn1.
What is the InChIKey of 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one?
The InChIKey is IVWLJEYPADOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-22-9-12(8-20-22)13-4-5-15(18)21-16(13)10-2-3-11-7-19-17(23)14(11)6-10/h2-6,8-9H,7H2,1H3,(H,19,23).
What are the key properties of 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one?
6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 324.77 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 142510634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).