1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea

C19H25N5O — CID 100836677

IUPAC1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C19H25N5O/c25-19(20-16-9-12-23-11-5-4-8-17(16)23)21-18-10-13-24(22-18)14-15-6-2-1-3-7-15/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2,(H2,20,21,22,25)/t16-,17+/m1/s1
InChIKeyPDGGARBNGBMUIH-SJORKVTESA-N
MW339.44 g/mol
LogP2.68
Rot. Bonds4

About 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea

1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea (PubChem CID 100836677) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea
PubChem CID100836677
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C19H25N5O/c25-19(20-16-9-12-23-11-5-4-8-17(16)23)21-18-10-13-24(22-18)14-15-6-2-1-3-7-15/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2,(H2,20,21,22,25)/t16-,17+/m1/s1
InChIKeyPDGGARBNGBMUIH-SJORKVTESA-N
XLogP2.68
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 78893548
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CID 110014338
1-(1-benzylpyrazol-3-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94182642
N-(1-benzylpyrazol-3-yl)-4-(cyclopropylcarbamoylamino)benzamide
CID 47062558
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-naphthalen-2-ylurea
CID 78891490
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 100839340
1-(1-benzylpyrazol-3-yl)-3-[(2S,4R)-2-(2-methylpropyl)oxan-4-yl]urea
CID 97259764
3-(1-benzylpyrazol-3-yl)-1-(1-cyclopropylethyl)-1-methylurea
CID 75493458
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(3-pyrazol-1-ylphenyl)urea
CID 47042960
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
CID 99845883
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
CID 96523023

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea?
The IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea (CID 100836677) is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea is O=C(Nc1ccn(Cc2ccccc2)n1)N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea?
The InChIKey is PDGGARBNGBMUIH-SJORKVTESA-N. The full InChI is InChI=1S/C19H25N5O/c25-19(20-16-9-12-23-11-5-4-8-17(16)23)21-18-10-13-24(22-18)14-15-6-2-1-3-7-15/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2,(H2,20,21,22,25)/t16-,17+/m1/s1.
What are the key properties of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea?
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea has a molecular weight of 339.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea is sourced from PubChem (CID 100836677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).