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

C21H26N6O2 — CID 5330575

IUPAC1-[5-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
SMILESO=C(Nc1cc(CNC2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C21H26N6O2/c28-20-15-7-3-8-16(19(15)17-9-4-10-27(17)20)23-21(29)24-18-11-14(25-26-18)12-22-13-5-1-2-6-13/h3,7-8,11,13,17,22H,1-2,4-6,9-10,12H2,(H3,23,24,25,26,29)
InChIKeyFXEKQVCFIIPBCS-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.38
Rot. Bonds5

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

1-[5-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea (PubChem CID 5330575) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[5-[(cyclopentylamino)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-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
PubChem CID5330575
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[5-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea
SMILESO=C(Nc1cc(CNC2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C21H26N6O2/c28-20-15-7-3-8-16(19(15)17-9-4-10-27(17)20)23-21(29)24-18-11-14(25-26-18)12-22-13-5-1-2-6-13/h3,7-8,11,13,17,22H,1-2,4-6,9-10,12H2,(H3,23,24,25,26,29)
InChIKeyFXEKQVCFIIPBCS-UHFFFAOYSA-N
XLogP3.38
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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
N-phenyl-3-(2-phenylacetamido)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
CID 23645988
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-[(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-[(cyclopentylamino)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-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea (CID 5330575) is 1-[5-[(cyclopentylamino)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-[(cyclopentylamino)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-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea is O=C(Nc1cc(CNC2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O.
What is the InChIKey of 1-[5-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
The InChIKey is FXEKQVCFIIPBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-20-15-7-3-8-16(19(15)17-9-4-10-27(17)20)23-21(29)24-18-11-14(25-26-18)12-22-13-5-1-2-6-13/h3,7-8,11,13,17,22H,1-2,4-6,9-10,12H2,(H3,23,24,25,26,29).
What are the key properties of 1-[5-[(cyclopentylamino)methyl]-1H-pyrazol-3-yl]-3-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)urea?
1-[5-[(cyclopentylamino)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 394.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(cyclopentylamino)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 5330575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).