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

C20H24N6O2 — CID 5330579

IUPAC1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(CN2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C20H24N6O2/c27-19-14-5-3-6-15(18(14)16-7-4-10-26(16)19)21-20(28)22-17-11-13(23-24-17)12-25-8-1-2-9-25/h3,5-6,11,16H,1-2,4,7-10,12H2,(H3,21,22,23,24,28)
InChIKeyZCRJVXDJCMBFCS-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.94
Rot. Bonds4

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

1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea (PubChem CID 5330579) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea
PubChem CID5330579
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(CN2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C20H24N6O2/c27-19-14-5-3-6-15(18(14)16-7-4-10-26(16)19)21-20(28)22-17-11-13(23-24-17)12-25-8-1-2-9-25/h3,5-6,11,16H,1-2,4,7-10,12H2,(H3,21,22,23,24,28)
InChIKeyZCRJVXDJCMBFCS-UHFFFAOYSA-N
XLogP2.94
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea (CID 5330579) is 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea is O=C(Nc1cc(CN2CCCC2)[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-ylmethyl)-1H-pyrazol-3-yl]urea?
The InChIKey is ZCRJVXDJCMBFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c27-19-14-5-3-6-15(18(14)16-7-4-10-26(16)19)21-20(28)22-17-11-13(23-24-17)12-25-8-1-2-9-25/h3,5-6,11,16H,1-2,4,7-10,12H2,(H3,21,22,23,24,28).
What are the key properties of 1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea?
1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea has a molecular weight of 380.45 g/mol, XLogP of 2.94, 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-(pyrrolidin-1-ylmethyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 5330579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).