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

C22H28N6O2 — CID 5330576

IUPAC1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
SMILESO=C(Nc1cc(CNC2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C22H28N6O2/c29-21-16-8-4-9-17(20(16)18-10-5-11-28(18)21)24-22(30)25-19-12-15(26-27-19)13-23-14-6-2-1-3-7-14/h4,8-9,12,14,18,23H,1-3,5-7,10-11,13H2,(H3,24,25,26,27,30)
InChIKeyUSHHXZCACPUXMF-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.77
Rot. Bonds5

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

1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea (PubChem CID 5330576) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea.

Molecular Properties

Compound Name1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
PubChem CID5330576
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
SMILESO=C(Nc1cc(CNC2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C22H28N6O2/c29-21-16-8-4-9-17(20(16)18-10-5-11-28(18)21)24-22(30)25-19-12-15(26-27-19)13-23-14-6-2-1-3-7-14/h4,8-9,12,14,18,23H,1-3,5-7,10-11,13H2,(H3,24,25,26,27,30)
InChIKeyUSHHXZCACPUXMF-UHFFFAOYSA-N
XLogP3.77
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

Ykl-5-124
CID 121443990
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
4-tert-butyl-N-(5-phenylacetyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)benzamide
CID 10111728
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(cyclohexylamino)methyl]-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-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea (CID 5330576) is 1-[5-[(cyclohexylamino)methyl]-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-[(cyclohexylamino)methyl]-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-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea is O=C(Nc1cc(CNC2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O.
What is the InChIKey of 1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
The InChIKey is USHHXZCACPUXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c29-21-16-8-4-9-17(20(16)18-10-5-11-28(18)21)24-22(30)25-19-12-15(26-27-19)13-23-14-6-2-1-3-7-14/h4,8-9,12,14,18,23H,1-3,5-7,10-11,13H2,(H3,24,25,26,27,30).
What are the key properties of 1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea has a molecular weight of 408.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea is sourced from PubChem (CID 5330576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).