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

C17H20N6O2 — CID 5330571

IUPAC1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
SMILESCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)n[nH]1
InChIInChI=1S/C17H20N6O2/c1-18-9-10-8-14(22-21-10)20-17(25)19-12-5-2-4-11-15(12)13-6-3-7-23(13)16(11)24/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H3,19,20,21,22,25)
InChIKeyCSEMLDOWPBRBHH-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.06
Rot. Bonds4

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

1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea (PubChem CID 5330571) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea.

Molecular Properties

Compound Name1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
PubChem CID5330571
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
SMILESCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)n[nH]1
InChIInChI=1S/C17H20N6O2/c1-18-9-10-8-14(22-21-10)20-17(25)19-12-5-2-4-11-15(12)13-6-3-7-23(13)16(11)24/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H3,19,20,21,22,25)
InChIKeyCSEMLDOWPBRBHH-UHFFFAOYSA-N
XLogP2.06
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
The IUPAC name of 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea (CID 5330571) is 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea.
What is the SMILES notation for 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
The canonical SMILES for 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea is CNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)n[nH]1.
What is the InChIKey of 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
The InChIKey is CSEMLDOWPBRBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-18-9-10-8-14(22-21-10)20-17(25)19-12-5-2-4-11-15(12)13-6-3-7-23(13)16(11)24/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H3,19,20,21,22,25).
What are the key properties of 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea has a molecular weight of 340.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea is sourced from PubChem (CID 5330571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).