1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

C24H33N5O — CID 74450937

IUPAC1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(C2CCCC2)cc1C1CN2CCC1CC2CNC(=O)Nc1ccccc1
InChIInChI=1S/C24H33N5O/c1-28-23(14-22(27-28)17-7-5-6-8-17)21-16-29-12-11-18(21)13-20(29)15-25-24(30)26-19-9-3-2-4-10-19/h2-4,9-10,14,17-18,20-21H,5-8,11-13,15-16H2,1H3,(H2,25,26,30)
InChIKeyNZEZJSNFOMVTKO-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.08
Rot. Bonds5

About 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 74450937) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID74450937
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(C2CCCC2)cc1C1CN2CCC1CC2CNC(=O)Nc1ccccc1
InChIInChI=1S/C24H33N5O/c1-28-23(14-22(27-28)17-7-5-6-8-17)21-16-29-12-11-18(21)13-20(29)15-25-24(30)26-19-9-3-2-4-10-19/h2-4,9-10,14,17-18,20-21H,5-8,11-13,15-16H2,1H3,(H2,25,26,30)
InChIKeyNZEZJSNFOMVTKO-UHFFFAOYSA-N
XLogP4.08
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea with MolForge

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Related Compounds

1-benzyl-3-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162796104
1-benzyl-3-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40779399
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 74450933
1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389088
1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 162955755
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 25388961
1-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25388872
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162842978
N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796111
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163051318
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 25389057
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 25388969

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 74450937) is 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is Cn1nc(C2CCCC2)cc1C1CN2CCC1CC2CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is NZEZJSNFOMVTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-28-23(14-22(27-28)17-7-5-6-8-17)21-16-29-12-11-18(21)13-20(29)15-25-24(30)26-19-9-3-2-4-10-19/h2-4,9-10,14,17-18,20-21H,5-8,11-13,15-16H2,1H3,(H2,25,26,30).
What are the key properties of 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 407.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 74450937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).