1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

C15H25N5O — CID 100836465

IUPAC1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc(CCNC(=O)N[C@H]2CCN3CCCC[C@@H]23)cn1
InChIInChI=1S/C15H25N5O/c1-19-11-12(10-17-19)5-7-16-15(21)18-13-6-9-20-8-3-2-4-14(13)20/h10-11,13-14H,2-9H2,1H3,(H2,16,18,21)/t13-,14-/m0/s1
InChIKeyFUKIVJOHMLMBHJ-KBPBESRZSA-N
MW291.40 g/mol
LogP0.89
Rot. Bonds4

About 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 100836465) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID100836465
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc(CCNC(=O)N[C@H]2CCN3CCCC[C@@H]23)cn1
InChIInChI=1S/C15H25N5O/c1-19-11-12(10-17-19)5-7-16-15(21)18-13-6-9-20-8-3-2-4-14(13)20/h10-11,13-14H,2-9H2,1H3,(H2,16,18,21)/t13-,14-/m0/s1
InChIKeyFUKIVJOHMLMBHJ-KBPBESRZSA-N
XLogP0.89
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea with MolForge

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Related Compounds

1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 94121218
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 100836491
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
1-(2-hydroxycyclohexyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110933352
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 100836225
N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
CID 80682539
4-N-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-1,4-dicarboxamide
CID 51084807
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 129446266
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
CID 80688704
3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682637
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504961
9-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986416

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (CID 100836465) is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is Cn1cc(CCNC(=O)N[C@H]2CCN3CCCC[C@@H]23)cn1.
What is the InChIKey of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is FUKIVJOHMLMBHJ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H25N5O/c1-19-11-12(10-17-19)5-7-16-15(21)18-13-6-9-20-8-3-2-4-14(13)20/h10-11,13-14H,2-9H2,1H3,(H2,16,18,21)/t13-,14-/m0/s1.
What are the key properties of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 291.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 100836465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).