N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide

C12H8Cl2F3N3O — CID 14517410

IUPACN-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide
SMILESCCC(=O)Nc1ccnn1-c1c(F)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C12H8Cl2F3N3O/c1-2-6(21)19-5-3-4-18-20(5)12-8(14)9(15)7(13)10(16)11(12)17/h3-4H,2H2,1H3,(H,19,21)
InChIKeyNGGAQXDFGVCVSI-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.94
Rot. Bonds3

About N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide

N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide (PubChem CID 14517410) has the molecular formula C12H8Cl2F3N3O and a molecular weight of 338.12 g/mol. Its IUPAC name is N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide
PubChem CID14517410
Molecular FormulaC12H8Cl2F3N3O
Molecular Weight338.12 g/mol
Exact Mass337.00
IUPAC NameN-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide
SMILESCCC(=O)Nc1ccnn1-c1c(F)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C12H8Cl2F3N3O/c1-2-6(21)19-5-3-4-18-20(5)12-8(14)9(15)7(13)10(16)11(12)17/h3-4H,2H2,1H3,(H,19,21)
InChIKeyNGGAQXDFGVCVSI-UHFFFAOYSA-N
XLogP3.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide (CID 14517410) is N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide is CCC(=O)Nc1ccnn1-c1c(F)c(F)c(Cl)c(F)c1Cl.
What is the InChIKey of N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide?
The InChIKey is NGGAQXDFGVCVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O/c1-2-6(21)19-5-3-4-18-20(5)12-8(14)9(15)7(13)10(16)11(12)17/h3-4H,2H2,1H3,(H,19,21).
What are the key properties of N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide?
N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide has a molecular weight of 338.12 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 14517410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).