N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C9H11ClF3N3OS — CID 91754505

IUPACN-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESO=C(CCSCCC(F)(F)F)Nc1cn[nH]c1Cl
InChIInChI=1S/C9H11ClF3N3OS/c10-8-6(5-14-16-8)15-7(17)1-3-18-4-2-9(11,12)13/h5H,1-4H2,(H,14,16)(H,15,17)
InChIKeyQURPXARINVRFRM-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.08
Rot. Bonds6

About N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 91754505) has the molecular formula C9H11ClF3N3OS and a molecular weight of 301.72 g/mol. Its IUPAC name is N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID91754505
Molecular FormulaC9H11ClF3N3OS
Molecular Weight301.72 g/mol
Exact Mass301.03
IUPAC NameN-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESO=C(CCSCCC(F)(F)F)Nc1cn[nH]c1Cl
InChIInChI=1S/C9H11ClF3N3OS/c10-8-6(5-14-16-8)15-7(17)1-3-18-4-2-9(11,12)13/h5H,1-4H2,(H,14,16)(H,15,17)
InChIKeyQURPXARINVRFRM-UHFFFAOYSA-N
XLogP3.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 91754505) is N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is O=C(CCSCCC(F)(F)F)Nc1cn[nH]c1Cl.
What is the InChIKey of N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is QURPXARINVRFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3OS/c10-8-6(5-14-16-8)15-7(17)1-3-18-4-2-9(11,12)13/h5H,1-4H2,(H,14,16)(H,15,17).
What are the key properties of N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 301.72 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 91754505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).