5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one

C13H14N4O — CID 82867141

IUPAC5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one
SMILESCn1ccc(CN2C(=O)Cc3cc(N)ccc32)n1
InChIInChI=1S/C13H14N4O/c1-16-5-4-11(15-16)8-17-12-3-2-10(14)6-9(12)7-13(17)18/h2-6H,7-8,14H2,1H3
InChIKeyKGRQGRKREFKAAN-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.09
Rot. Bonds2

About 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one

5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one (PubChem CID 82867141) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one
PubChem CID82867141
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one
SMILESCn1ccc(CN2C(=O)Cc3cc(N)ccc32)n1
InChIInChI=1S/C13H14N4O/c1-16-5-4-11(15-16)8-17-12-3-2-10(14)6-9(12)7-13(17)18/h2-6H,7-8,14H2,1H3
InChIKeyKGRQGRKREFKAAN-UHFFFAOYSA-N
XLogP1.09
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.09
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

5-amino-1-(sulfanylmethyl)-3H-indol-2-one
CID 115227602
5-amino-1-(3-oxobutyl)-3H-indol-2-one
CID 115235380
5-amino-1-nonyl-3H-indol-2-one
CID 43446434
5-amino-1-decyl-3H-indol-2-one
CID 62221874
5-amino-1-(4-oxopentyl)-3H-indol-2-one
CID 115236208
5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
CID 64553558
3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
CID 115233774
6-amino-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydroquinolin-2-one
CID 61311449
4-(5-amino-2-oxo-3H-indol-1-yl)-N-methylbutanamide
CID 63892495
5-amino-1-(cyclobutylmethyl)-3H-indol-2-one
CID 65457808
5-amino-1-[(5-chloro-2-methoxyphenyl)methyl]-3H-indol-2-one
CID 43646691
4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile
CID 43446457

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one?
The IUPAC name of 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one (CID 82867141) is 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one.
What is the SMILES notation for 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one?
The canonical SMILES for 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one is Cn1ccc(CN2C(=O)Cc3cc(N)ccc32)n1.
What is the InChIKey of 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one?
The InChIKey is KGRQGRKREFKAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-16-5-4-11(15-16)8-17-12-3-2-10(14)6-9(12)7-13(17)18/h2-6H,7-8,14H2,1H3.
What are the key properties of 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one?
5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one has a molecular weight of 242.28 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one is sourced from PubChem (CID 82867141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).