(2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide

C12H19F2N3OS — CID 95629216

IUPAC(2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide
SMILESCCCCS[C@@H](C)C(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H19F2N3OS/c1-3-4-5-19-9(2)12(18)16-10-6-15-17(7-10)8-11(13)14/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyZXKHKRFXULHCKV-VIFPVBQESA-N
MW291.37 g/mol
LogP3.01
Rot. Bonds8

About (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide

(2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide (PubChem CID 95629216) has the molecular formula C12H19F2N3OS and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide
PubChem CID95629216
Molecular FormulaC12H19F2N3OS
Molecular Weight291.37 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide
SMILESCCCCS[C@@H](C)C(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H19F2N3OS/c1-3-4-5-19-9(2)12(18)16-10-6-15-17(7-10)8-11(13)14/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyZXKHKRFXULHCKV-VIFPVBQESA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide?
The IUPAC name of (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide (CID 95629216) is (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide is CCCCS[C@@H](C)C(=O)Nc1cnn(CC(F)F)c1.
What is the InChIKey of (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide?
The InChIKey is ZXKHKRFXULHCKV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F2N3OS/c1-3-4-5-19-9(2)12(18)16-10-6-15-17(7-10)8-11(13)14/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide?
(2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide has a molecular weight of 291.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 95629216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).