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

C19H22N6O2 — CID 5330581

IUPAC1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIInChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15+/m0/s1
InChIKeyIWOOJEZSDPRYAZ-SWLSCSKDSA-N
MW366.43 g/mol
LogP2.77
Rot. Bonds3

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

1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea (PubChem CID 5330581) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea
PubChem CID5330581
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIInChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15+/m0/s1
InChIKeyIWOOJEZSDPRYAZ-SWLSCSKDSA-N
XLogP2.77
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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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
N-butyl-3-{2-[4-(pyrrolidin-1-yl)phenyl]acetamido}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
CID 11361885
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
1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}-3-{5-[(propan-2-ylamino)methyl]-1H-pyrazol-3-yl}urea
CID 5330573
3-{5-[(tert-butylamino)methyl]-1H-pyrazol-3-yl}-1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}urea
CID 5330574
3-{5-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl}-1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}urea
CID 5330575
3-{5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl}-1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}urea
CID 5330576

Frequently Asked Questions

What is the IUPAC name of 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea (CID 5330581) is 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea is O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@H]1CCCN1C2=O.
What is the InChIKey of 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea?
The InChIKey is IWOOJEZSDPRYAZ-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15+/m0/s1.
What are the key properties of 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea?
1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea has a molecular weight of 366.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 5330581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).