1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone

C22H21N3O2 — CID 42392822

IUPAC1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2cn[nH]c2)C1
InChIInChI=1S/C22H21N3O2/c26-21(16-4-2-10-25(13-16)22(27)17-11-23-24-12-17)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,11-12,16H,2,4,6-7,10,13H2,(H,23,24)/t16-/m0/s1
InChIKeyPNCRAFRBZJRLDH-INIZCTEOSA-N
MW359.43 g/mol
LogP3.40
Rot. Bonds3

About 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone

1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone (PubChem CID 42392822) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
PubChem CID42392822
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2cn[nH]c2)C1
InChIInChI=1S/C22H21N3O2/c26-21(16-4-2-10-25(13-16)22(27)17-11-23-24-12-17)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,11-12,16H,2,4,6-7,10,13H2,(H,23,24)/t16-/m0/s1
InChIKeyPNCRAFRBZJRLDH-INIZCTEOSA-N
XLogP3.40
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]methanone
CID 25274443
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 42507853
4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 45172907
(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-ethylpiperidine-1-carboxamide
CID 25302096
[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 42453776
3-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
CID 25449184
1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
CID 45241536
4-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 25448612
cyclohexyl(1,2-dihydroacenaphthylen-5-yl)methanone
CID 82646222
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574
ethyl 2-[[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino]acetate
CID 45212076
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone
CID 95551915

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone (CID 42392822) is 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone is O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2cn[nH]c2)C1.
What is the InChIKey of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone?
The InChIKey is PNCRAFRBZJRLDH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-21(16-4-2-10-25(13-16)22(27)17-11-23-24-12-17)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,11-12,16H,2,4,6-7,10,13H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone?
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone has a molecular weight of 359.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 42392822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).