2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine

C14H16N4 — CID 114251157

IUPAC2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccn(C(C)C)n1
InChIInChI=1S/C14H16N4/c1-10(2)18-8-7-13(16-18)17-9-11-5-3-4-6-12(11)14(17)15/h3-8,10,15H,9H2,1-2H3/b15-14+
InChIKeyDZBAAVUVKXPLAK-CCEZHUSRSA-N
MW240.31 g/mol
LogP2.81
Rot. Bonds2

About 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine

2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine (PubChem CID 114251157) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine
PubChem CID114251157
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccn(C(C)C)n1
InChIInChI=1S/C14H16N4/c1-10(2)18-8-7-13(16-18)17-9-11-5-3-4-6-12(11)14(17)15/h3-8,10,15H,9H2,1-2H3/b15-14+
InChIKeyDZBAAVUVKXPLAK-CCEZHUSRSA-N
XLogP2.81
TPSA44.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine?
The IUPAC name of 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine (CID 114251157) is 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine.
What is the SMILES notation for 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine?
The canonical SMILES for 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1c1ccn(C(C)C)n1.
What is the InChIKey of 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine?
The InChIKey is DZBAAVUVKXPLAK-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H16N4/c1-10(2)18-8-7-13(16-18)17-9-11-5-3-4-6-12(11)14(17)15/h3-8,10,15H,9H2,1-2H3/b15-14+.
What are the key properties of 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine?
2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine has a molecular weight of 240.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine is sourced from PubChem (CID 114251157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).