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

C21H26N6O2 — CID 5330580

IUPAC1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(CN2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C21H26N6O2/c28-20-15-6-4-7-16(19(15)17-8-5-11-27(17)20)22-21(29)23-18-12-14(24-25-18)13-26-9-2-1-3-10-26/h4,6-7,12,17H,1-3,5,8-11,13H2,(H3,22,23,24,25,29)
InChIKeyQKHOBVDZCSNCEJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.33
Rot. Bonds4

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

1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea (PubChem CID 5330580) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea
PubChem CID5330580
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(CN2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C21H26N6O2/c28-20-15-6-4-7-16(19(15)17-8-5-11-27(17)20)22-21(29)23-18-12-14(24-25-18)13-26-9-2-1-3-10-26/h4,6-7,12,17H,1-3,5,8-11,13H2,(H3,22,23,24,25,29)
InChIKeyQKHOBVDZCSNCEJ-UHFFFAOYSA-N
XLogP3.33
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-Oxo-2,3,5,9B-tetrahydro-1H-pyrrolo(2,1-A)isoindol-9-YL)-3-(5-pyrrolidin-2-YL-1H-pyrazol-3-YL)-urea
CID 445841
Pyrazole-3-yl urea deriv. 2b
CID 5330578
3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-[5-({[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}methyl)-1H-pyrazol-3-yl]urea
CID 5330582
Pyrazole-3-yl urea deriv. 15b
CID 5330583
(2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]propanamide
CID 5330955
Pha-680632
CID 11249084
4-(4-Methyl-piperazin-1-yl)-N-(5-phenylacetyl-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazol-3-yl)-benzamide
CID 11305344
N-butyl-3-{2-[4-(pyrrolidin-1-yl)phenyl]acetamido}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
CID 11361885
4-(4-methylpiperazin-1-yl)-N-{5-[(2R)-2-phenylpropanoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
CID 11487958
N-phenyl-3-(2-phenylacetamido)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
CID 23645988
3-{5-[(methylamino)methyl]-1H-pyrazol-3-yl}-1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}urea
CID 5330571
1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}-3-{5-[(propylamino)methyl]-1H-pyrazol-3-yl}urea
CID 5330572

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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea (CID 5330580) is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea is O=C(Nc1cc(CN2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O.
What is the InChIKey of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea?
The InChIKey is QKHOBVDZCSNCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-20-15-6-4-7-16(19(15)17-8-5-11-27(17)20)22-21(29)23-18-12-14(24-25-18)13-26-9-2-1-3-10-26/h4,6-7,12,17H,1-3,5,8-11,13H2,(H3,22,23,24,25,29).
What are the key properties of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea?
1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea has a molecular weight of 394.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 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-(piperidin-1-ylmethyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 5330580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).