1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

C18H22N2O — CID 167538208

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(C1CC2CCCC2C1)N1N=CCC1c1ccccc1
InChIInChI=1S/C18H22N2O/c21-18(16-11-14-7-4-8-15(14)12-16)20-17(9-10-19-20)13-5-2-1-3-6-13/h1-3,5-6,10,14-17H,4,7-9,11-12H2
InChIKeyAAKQBOOGTWBAJP-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.77
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 167538208) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID167538208
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(C1CC2CCCC2C1)N1N=CCC1c1ccccc1
InChIInChI=1S/C18H22N2O/c21-18(16-11-14-7-4-8-15(14)12-16)20-17(9-10-19-20)13-5-2-1-3-6-13/h1-3,5-6,10,14-17H,4,7-9,11-12H2
InChIKeyAAKQBOOGTWBAJP-UHFFFAOYSA-N
XLogP3.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 131869061
CID 131869061
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(pyrimidine-2-carbonyl)piperidin-4-yl]methanone
CID 122703779
N-ethyl-4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidine-1-carboxamide
CID 122703629
2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703746
[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703667
[1-(6-chloropyridine-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703730
2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 134521790
3-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 134522012
ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 3079077
[1-(6-methoxypyrazin-2-yl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 134522244

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (CID 167538208) is 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is O=C(C1CC2CCCC2C1)N1N=CCC1c1ccccc1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is AAKQBOOGTWBAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c21-18(16-11-14-7-4-8-15(14)12-16)20-17(9-10-19-20)13-5-2-1-3-6-13/h1-3,5-6,10,14-17H,4,7-9,11-12H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 282.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 167538208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).