N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide

C15H14Cl2F3N3O3 — CID 14277127

IUPACN-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1ccnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H14Cl2F3N3O3/c1-25-4-5-26-8-13(24)22-12-2-3-21-23(12)14-10(16)6-9(7-11(14)17)15(18,19)20/h2-3,6-7H,4-5,8H2,1H3,(H,22,24)
InChIKeyRRLPGVYAFRKCBN-UHFFFAOYSA-N
MW412.20 g/mol
LogP3.80
Rot. Bonds7

About N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide

N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide (PubChem CID 14277127) has the molecular formula C15H14Cl2F3N3O3 and a molecular weight of 412.20 g/mol. Its IUPAC name is N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide.

Molecular Properties

Compound NameN-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide
PubChem CID14277127
Molecular FormulaC15H14Cl2F3N3O3
Molecular Weight412.20 g/mol
Exact Mass411.04
IUPAC NameN-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1ccnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H14Cl2F3N3O3/c1-25-4-5-26-8-13(24)22-12-2-3-21-23(12)14-10(16)6-9(7-11(14)17)15(18,19)20/h2-3,6-7H,4-5,8H2,1H3,(H,22,24)
InChIKeyRRLPGVYAFRKCBN-UHFFFAOYSA-N
XLogP3.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 71993390
CID 71993390
CID 71993387
CID 71993387
CID 13127574
CID 13127574
CID 13127595
CID 13127595
CID 13127598
CID 13127598
CID 13127603
CID 13127603
CID 13127605
CID 13127605
CID 13127606
CID 13127606
CID 13127608
CID 13127608
CID 13127609
CID 13127609
CID 13127611
CID 13127611
CID 13127612
CID 13127612

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide?
The IUPAC name of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide (CID 14277127) is N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide.
What is the SMILES notation for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide?
The canonical SMILES for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide is COCCOCC(=O)Nc1ccnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide?
The InChIKey is RRLPGVYAFRKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O3/c1-25-4-5-26-8-13(24)22-12-2-3-21-23(12)14-10(16)6-9(7-11(14)17)15(18,19)20/h2-3,6-7H,4-5,8H2,1H3,(H,22,24).
What are the key properties of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide?
N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide has a molecular weight of 412.20 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(2-methoxyethoxy)acetamide is sourced from PubChem (CID 14277127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).