[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

C17H19ClFN3O — CID 27257536

IUPAC[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C17H19ClFN3O/c1-11-4-3-9-21(10-11)17(23)15-12(2)20-22(16(15)18)14-7-5-13(19)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyIXKQVXIZZWUAQM-NSHDSACASA-N
MW335.81 g/mol
LogP3.85
Rot. Bonds2

About [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 27257536) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID27257536
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C17H19ClFN3O/c1-11-4-3-9-21(10-11)17(23)15-12(2)20-22(16(15)18)14-7-5-13(19)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyIXKQVXIZZWUAQM-NSHDSACASA-N
XLogP3.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 27257536) is [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC[C@H](C)C1.
What is the InChIKey of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is IXKQVXIZZWUAQM-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-11-4-3-9-21(10-11)17(23)15-12(2)20-22(16(15)18)14-7-5-13(19)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 335.81 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 27257536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).