2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine

C13H16N4 — CID 106216437

IUPAC2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine
SMILESCC(c1cn[nH]c1)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H16N4/c1-9(12-5-15-16-6-12)17-7-10-2-3-13(14)4-11(10)8-17/h2-6,9H,7-8,14H2,1H3,(H,15,16)
InChIKeyQYCNFTFKFMPTOH-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.07
Rot. Bonds2

About 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine

2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine (PubChem CID 106216437) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine
PubChem CID106216437
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine
SMILESCC(c1cn[nH]c1)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H16N4/c1-9(12-5-15-16-6-12)17-7-10-2-3-13(14)4-11(10)8-17/h2-6,9H,7-8,14H2,1H3,(H,15,16)
InChIKeyQYCNFTFKFMPTOH-UHFFFAOYSA-N
XLogP2.07
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine (CID 106216437) is 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine is CC(c1cn[nH]c1)N1Cc2ccc(N)cc2C1.
What is the InChIKey of 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
The InChIKey is QYCNFTFKFMPTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-9(12-5-15-16-6-12)17-7-10-2-3-13(14)4-11(10)8-17/h2-6,9H,7-8,14H2,1H3,(H,15,16).
What are the key properties of 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine?
2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine has a molecular weight of 228.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-pyrazol-4-yl)ethyl]-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 106216437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).