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

C19H23N6O2+ — CID 52940026

IUPAC1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea
SMILESO=C(Nc1cc(C2CCC[NH2+]2)[nH]n1)Nc1cccc2c1C1CCCN1C2=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)/p+1
InChIKeyIWOOJEZSDPRYAZ-UHFFFAOYSA-O
MW367.43 g/mol
LogP1.74
Rot. Bonds3

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

1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea (PubChem CID 52940026) has the molecular formula C19H23N6O2+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea
PubChem CID52940026
Molecular FormulaC19H23N6O2+
Molecular Weight367.43 g/mol
Exact Mass367.19
IUPAC Name1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea
SMILESO=C(Nc1cc(C2CCC[NH2+]2)[nH]n1)Nc1cccc2c1C1CCCN1C2=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)/p+1
InChIKeyIWOOJEZSDPRYAZ-UHFFFAOYSA-O
XLogP1.74
TPSA106.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-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-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea (CID 52940026) is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-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-pyrrolidin-1-ium-2-yl-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-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea is O=C(Nc1cc(C2CCC[NH2+]2)[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-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea?
The InChIKey is IWOOJEZSDPRYAZ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea?
1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea has a molecular weight of 367.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 3 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-pyrrolidin-1-ium-2-yl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 52940026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).