[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone

C16H28N4O — CID 124591955

IUPAC[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@H]([C@@H](C)N)C2)cnn1C(C)(C)C
InChIInChI=1S/C16H28N4O/c1-11(17)13-7-6-8-19(10-13)15(21)14-9-18-20(12(14)2)16(3,4)5/h9,11,13H,6-8,10,17H2,1-5H3/t11-,13+/m1/s1
InChIKeyGFHWQJHPHHOGSA-YPMHNXCESA-N
MW292.43 g/mol
LogP2.15
Rot. Bonds2

About [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone (PubChem CID 124591955) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
PubChem CID124591955
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@H]([C@@H](C)N)C2)cnn1C(C)(C)C
InChIInChI=1S/C16H28N4O/c1-11(17)13-7-6-8-19(10-13)15(21)14-9-18-20(12(14)2)16(3,4)5/h9,11,13H,6-8,10,17H2,1-5H3/t11-,13+/m1/s1
InChIKeyGFHWQJHPHHOGSA-YPMHNXCESA-N
XLogP2.15
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone
CID 125146165
(1-tert-butyl-5-methylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119487736
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 124689060
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 119596149
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 97161048
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119596695
[4-(1-aminoethyl)piperidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone
CID 119518724
3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81042606
[3-(1-aminoethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
CID 119592769
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone (CID 124591955) is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCC[C@H]([C@@H](C)N)C2)cnn1C(C)(C)C.
What is the InChIKey of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone?
The InChIKey is GFHWQJHPHHOGSA-YPMHNXCESA-N. The full InChI is InChI=1S/C16H28N4O/c1-11(17)13-7-6-8-19(10-13)15(21)14-9-18-20(12(14)2)16(3,4)5/h9,11,13H,6-8,10,17H2,1-5H3/t11-,13+/m1/s1.
What are the key properties of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone?
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone has a molecular weight of 292.43 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 124591955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).