(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one

C11H14ClF2N3O — CID 125177047

IUPAC(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCC(F)(F)CC1)n1cc(Cl)cn1
InChIInChI=1S/C11H14ClF2N3O/c1-8(17-7-9(12)6-15-17)10(18)16-4-2-11(13,14)3-5-16/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyPGGRILATSFVQKU-QMMMGPOBSA-N
MW277.70 g/mol
LogP2.36
Rot. Bonds2

About (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one

(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one (PubChem CID 125177047) has the molecular formula C11H14ClF2N3O and a molecular weight of 277.70 g/mol. Its IUPAC name is (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
PubChem CID125177047
Molecular FormulaC11H14ClF2N3O
Molecular Weight277.70 g/mol
Exact Mass277.08
IUPAC Name(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCC(F)(F)CC1)n1cc(Cl)cn1
InChIInChI=1S/C11H14ClF2N3O/c1-8(17-7-9(12)6-15-17)10(18)16-4-2-11(13,14)3-5-16/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyPGGRILATSFVQKU-QMMMGPOBSA-N
XLogP2.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one (CID 125177047) is (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one is C[C@@H](C(=O)N1CCC(F)(F)CC1)n1cc(Cl)cn1.
What is the InChIKey of (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The InChIKey is PGGRILATSFVQKU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClF2N3O/c1-8(17-7-9(12)6-15-17)10(18)16-4-2-11(13,14)3-5-16/h6-8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one has a molecular weight of 277.70 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 125177047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).