1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea

C19H24N6O2 — CID 5330572

IUPAC1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea
SMILESCCCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)n[nH]1
InChIInChI=1S/C19H24N6O2/c1-2-8-20-11-12-10-16(24-23-12)22-19(27)21-14-6-3-5-13-17(14)15-7-4-9-25(15)18(13)26/h3,5-6,10,15,20H,2,4,7-9,11H2,1H3,(H3,21,22,23,24,27)
InChIKeyWADJTGRQJNOIJS-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.84
Rot. Bonds6

About 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea

1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea (PubChem CID 5330572) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea
PubChem CID5330572
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea
SMILESCCCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)n[nH]1
InChIInChI=1S/C19H24N6O2/c1-2-8-20-11-12-10-16(24-23-12)22-19(27)21-14-6-3-5-13-17(14)15-7-4-9-25(15)18(13)26/h3,5-6,10,15,20H,2,4,7-9,11H2,1H3,(H3,21,22,23,24,27)
InChIKeyWADJTGRQJNOIJS-UHFFFAOYSA-N
XLogP2.84
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea (CID 5330572) is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea is CCCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)n[nH]1.
What is the InChIKey of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea?
The InChIKey is WADJTGRQJNOIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-2-8-20-11-12-10-16(24-23-12)22-19(27)21-14-6-3-5-13-17(14)15-7-4-9-25(15)18(13)26/h3,5-6,10,15,20H,2,4,7-9,11H2,1H3,(H3,21,22,23,24,27).
What are the key properties of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea?
1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea has a molecular weight of 368.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(propylaminomethyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 5330572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).