[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone

C18H24N4O — CID 124569323

IUPAC[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1cnn(-c2ccc(C(=O)N3CCCC[C@H]3[C@H](C)N)cc2)c1
InChIInChI=1S/C18H24N4O/c1-13-11-20-22(12-13)16-8-6-15(7-9-16)18(23)21-10-4-3-5-17(21)14(2)19/h6-9,11-12,14,17H,3-5,10,19H2,1-2H3/t14-,17-/m0/s1
InChIKeySXHFBTQLERJEKS-YOEHRIQHSA-N
MW312.42 g/mol
LogP2.52
Rot. Bonds3

About [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 124569323) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
PubChem CID124569323
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1cnn(-c2ccc(C(=O)N3CCCC[C@H]3[C@H](C)N)cc2)c1
InChIInChI=1S/C18H24N4O/c1-13-11-20-22(12-13)16-8-6-15(7-9-16)18(23)21-10-4-3-5-17(21)14(2)19/h6-9,11-12,14,17H,3-5,10,19H2,1-2H3/t14-,17-/m0/s1
InChIKeySXHFBTQLERJEKS-YOEHRIQHSA-N
XLogP2.52
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124689263
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 110895266
[4-(4-methylpyrazol-1-yl)phenyl]-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95295766
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 99698437
[4-(4-methylpyrazol-1-yl)phenyl]-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95295765
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124513794
[2-(1-aminoethyl)piperidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 119435141
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038922
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038925
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 124569378
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide;hydrochloride
CID 119436878
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(4-fluorophenyl)triazol-4-yl]methanone
CID 125150672

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone (CID 124569323) is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone is Cc1cnn(-c2ccc(C(=O)N3CCCC[C@H]3[C@H](C)N)cc2)c1.
What is the InChIKey of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is SXHFBTQLERJEKS-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-11-20-22(12-13)16-8-6-15(7-9-16)18(23)21-10-4-3-5-17(21)14(2)19/h6-9,11-12,14,17H,3-5,10,19H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone?
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 312.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 124569323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).