5-(aminomethyl)-2,3a-dihydroindazol-3-one

C8H9N3O — CID 76848065

IUPAC5-(aminomethyl)-2,3a-dihydroindazol-3-one
SMILESNCC1=CC2C(=O)NN=C2C=C1
InChIInChI=1S/C8H9N3O/c9-4-5-1-2-7-6(3-5)8(12)11-10-7/h1-3,6H,4,9H2,(H,11,12)
InChIKeyREOMLEVINGVZKX-UHFFFAOYSA-N
MW163.18 g/mol
LogP-0.46
Rot. Bonds1

About 5-(aminomethyl)-2,3a-dihydroindazol-3-one

5-(aminomethyl)-2,3a-dihydroindazol-3-one (PubChem CID 76848065) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-(aminomethyl)-2,3a-dihydroindazol-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2,3a-dihydroindazol-3-one
PubChem CID76848065
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name5-(aminomethyl)-2,3a-dihydroindazol-3-one
SMILESNCC1=CC2C(=O)NN=C2C=C1
InChIInChI=1S/C8H9N3O/c9-4-5-1-2-7-6(3-5)8(12)11-10-7/h1-3,6H,4,9H2,(H,11,12)
InChIKeyREOMLEVINGVZKX-UHFFFAOYSA-N
XLogP-0.46
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-2,3a-dihydroindazol-3-one;hydrochloride
CID 71628826
(3aS)-4,6-dibromo-2,3a-dihydroindazol-3-one
CID 86311164
3-methyl-4-(4-methylphenyl)-1,4-dihydropyrazol-5-one
CID 604685
2,3a-dihydropyrazolo[3,4-c]pyridazin-3-one
CID 72745487
6-bromo-2-sulfanylidene-4aH-quinazolin-4-one
CID 138059210
methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate
CID 82412180
6-bromo-4-methoxy-2,3a-dihydroindazol-3-one
CID 74316003
(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98044997
(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]-1,4-dihydropyrazol-5-one
CID 98120874
2,3a,4,5,6,7,8,9,10,11-decahydrocyclodeca[c]pyrazol-3-one
CID 12586569
4-amino-3-methyl-6-phenyl-2,4-dihydrotriazin-5-one
CID 19378051
4-(3-aminopropyl)-3-tert-butyl-1,4-dihydropyrazol-5-one
CID 63972440

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2,3a-dihydroindazol-3-one?
The IUPAC name of 5-(aminomethyl)-2,3a-dihydroindazol-3-one (CID 76848065) is 5-(aminomethyl)-2,3a-dihydroindazol-3-one.
What is the SMILES notation for 5-(aminomethyl)-2,3a-dihydroindazol-3-one?
The canonical SMILES for 5-(aminomethyl)-2,3a-dihydroindazol-3-one is NCC1=CC2C(=O)NN=C2C=C1.
What is the InChIKey of 5-(aminomethyl)-2,3a-dihydroindazol-3-one?
The InChIKey is REOMLEVINGVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c9-4-5-1-2-7-6(3-5)8(12)11-10-7/h1-3,6H,4,9H2,(H,11,12).
What are the key properties of 5-(aminomethyl)-2,3a-dihydroindazol-3-one?
5-(aminomethyl)-2,3a-dihydroindazol-3-one has a molecular weight of 163.18 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2,3a-dihydroindazol-3-one is sourced from PubChem (CID 76848065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).