N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide

C15H13ClF5N3O — CID 25061322

IUPACN-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide
SMILESCc1cnn(CC(F)(F)F)c1CC(=O)NCc1ccc(F)c(F)c1Cl
InChIInChI=1S/C15H13ClF5N3O/c1-8-5-23-24(7-15(19,20)21)11(8)4-12(25)22-6-9-2-3-10(17)14(18)13(9)16/h2-3,5H,4,6-7H2,1H3,(H,22,25)
InChIKeyCDTCZHDLYMBBJP-UHFFFAOYSA-N
MW381.73 g/mol
LogP3.54
Rot. Bonds5

About N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide

N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide (PubChem CID 25061322) has the molecular formula C15H13ClF5N3O and a molecular weight of 381.73 g/mol. Its IUPAC name is N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide
PubChem CID25061322
Molecular FormulaC15H13ClF5N3O
Molecular Weight381.73 g/mol
Exact Mass381.07
IUPAC NameN-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide
SMILESCc1cnn(CC(F)(F)F)c1CC(=O)NCc1ccc(F)c(F)c1Cl
InChIInChI=1S/C15H13ClF5N3O/c1-8-5-23-24(7-15(19,20)21)11(8)4-12(25)22-6-9-2-3-10(17)14(18)13(9)16/h2-3,5H,4,6-7H2,1H3,(H,22,25)
InChIKeyCDTCZHDLYMBBJP-UHFFFAOYSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide?
The IUPAC name of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide (CID 25061322) is N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide is Cc1cnn(CC(F)(F)F)c1CC(=O)NCc1ccc(F)c(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide?
The InChIKey is CDTCZHDLYMBBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF5N3O/c1-8-5-23-24(7-15(19,20)21)11(8)4-12(25)22-6-9-2-3-10(17)14(18)13(9)16/h2-3,5H,4,6-7H2,1H3,(H,22,25).
What are the key properties of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide?
N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide has a molecular weight of 381.73 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 25061322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).