2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one

C18H22N4O — CID 123204374

IUPAC2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
SMILESCn1nccc1-c1ccc2c(c1)CN(C(CN)CC1CC1)C2=O
InChIInChI=1S/C18H22N4O/c1-21-17(6-7-20-21)13-4-5-16-14(9-13)11-22(18(16)23)15(10-19)8-12-2-3-12/h4-7,9,12,15H,2-3,8,10-11,19H2,1H3
InChIKeyIGOHEEVKILZAHV-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.17
Rot. Bonds5

About 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one

2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one (PubChem CID 123204374) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
PubChem CID123204374
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
SMILESCn1nccc1-c1ccc2c(c1)CN(C(CN)CC1CC1)C2=O
InChIInChI=1S/C18H22N4O/c1-21-17(6-7-20-21)13-4-5-16-14(9-13)11-22(18(16)23)15(10-19)8-12-2-3-12/h4-7,9,12,15H,2-3,8,10-11,19H2,1H3
InChIKeyIGOHEEVKILZAHV-UHFFFAOYSA-N
XLogP2.17
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 89499476
2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 71555269
2-[2-(dimethylamino)-1-phenylethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 71555267
2-[(2R)-3-(3,5-difluorophenyl)-2-[6-(2-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 89499792
2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
CID 78110430
2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 89499538
3-[(2S)-3-amino-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]benzonitrile
CID 71554880
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 89499479
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(2-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71555702
5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazole
CID 116869108
1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole
CID 116869099
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-5-methyl-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24996914

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one (CID 123204374) is 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one is Cn1nccc1-c1ccc2c(c1)CN(C(CN)CC1CC1)C2=O.
What is the InChIKey of 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The InChIKey is IGOHEEVKILZAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-21-17(6-7-20-21)13-4-5-16-14(9-13)11-22(18(16)23)15(10-19)8-12-2-3-12/h4-7,9,12,15H,2-3,8,10-11,19H2,1H3.
What are the key properties of 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 123204374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).