2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine

C14H18N4 — CID 80686573

IUPAC2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCn1cc(CCN2Cc3cccc(N)c3C2)cn1
InChIInChI=1S/C14H18N4/c1-17-8-11(7-16-17)5-6-18-9-12-3-2-4-14(15)13(12)10-18/h2-4,7-8H,5-6,9-10,15H2,1H3
InChIKeyLSWSAZUWKDKKHE-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.56
Rot. Bonds3

About 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine

2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine (PubChem CID 80686573) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine
PubChem CID80686573
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCn1cc(CCN2Cc3cccc(N)c3C2)cn1
InChIInChI=1S/C14H18N4/c1-17-8-11(7-16-17)5-6-18-9-12-3-2-4-14(15)13(12)10-18/h2-4,7-8H,5-6,9-10,15H2,1H3
InChIKeyLSWSAZUWKDKKHE-UHFFFAOYSA-N
XLogP1.56
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroisoindol-4-amine
CID 80686424
1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydroindol-7-amine
CID 103005351
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine
CID 106420818
2-heptyl-1,3-dihydroisoindol-4-amine
CID 43370261
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine;dihydrochloride
CID 71586941
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]azetidin-3-amine
CID 103015435
2-[(3,5-difluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 105404497
2-(3-cyclopentylpropyl)-1,3-dihydroisoindol-4-amine
CID 106008219
1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815442
1-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 103014159
2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyridin-3-amine
CID 113447418
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine (CID 80686573) is 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine is Cn1cc(CCN2Cc3cccc(N)c3C2)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is LSWSAZUWKDKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-17-8-11(7-16-17)5-6-18-9-12-3-2-4-14(15)13(12)10-18/h2-4,7-8H,5-6,9-10,15H2,1H3.
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine?
2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 242.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 80686573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).