[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone

C20H21ClN4O2 — CID 124692748

IUPAC[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone
SMILESC[C@H]1C[C@@H](N)CCN1C(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21ClN4O2/c1-13-11-15(22)8-9-24(13)20(26)17-12-18(19-3-2-10-27-19)25(23-17)16-6-4-14(21)5-7-16/h2-7,10,12-13,15H,8-9,11,22H2,1H3/t13-,15-/m0/s1
InChIKeyBLXKFQBEQZIKDM-ZFWWWQNUSA-N
MW384.87 g/mol
LogP3.74
Rot. Bonds3

About [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone

[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone (PubChem CID 124692748) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone
PubChem CID124692748
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone
SMILESC[C@H]1C[C@@H](N)CCN1C(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21ClN4O2/c1-13-11-15(22)8-9-24(13)20(26)17-12-18(19-3-2-10-27-19)25(23-17)16-6-4-14(21)5-7-16/h2-7,10,12-13,15H,8-9,11,22H2,1H3/t13-,15-/m0/s1
InChIKeyBLXKFQBEQZIKDM-ZFWWWQNUSA-N
XLogP3.74
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone (CID 124692748) is [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone is C[C@H]1C[C@@H](N)CCN1C(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone?
The InChIKey is BLXKFQBEQZIKDM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13-11-15(22)8-9-24(13)20(26)17-12-18(19-3-2-10-27-19)25(23-17)16-6-4-14(21)5-7-16/h2-7,10,12-13,15H,8-9,11,22H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone?
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone has a molecular weight of 384.87 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone is sourced from PubChem (CID 124692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).