2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide

C13H6Cl3F3N4O — CID 13127574

IUPAC2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide
SMILESN#Cc1cnn(-c2ccc(C(F)(F)F)cc2Cl)c1NC(=O)C(Cl)Cl
InChIInChI=1S/C13H6Cl3F3N4O/c14-8-3-7(13(17,18)19)1-2-9(8)23-11(6(4-20)5-21-23)22-12(24)10(15)16/h1-3,5,10H,(H,22,24)
InChIKeyXSFBWXQVJGWOJD-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.16
Rot. Bonds3

About 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide

2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide (PubChem CID 13127574) has the molecular formula C13H6Cl3F3N4O and a molecular weight of 397.57 g/mol. Its IUPAC name is 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide
PubChem CID13127574
Molecular FormulaC13H6Cl3F3N4O
Molecular Weight397.57 g/mol
Exact Mass395.96
IUPAC Name2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide
SMILESN#Cc1cnn(-c2ccc(C(F)(F)F)cc2Cl)c1NC(=O)C(Cl)Cl
InChIInChI=1S/C13H6Cl3F3N4O/c14-8-3-7(13(17,18)19)1-2-9(8)23-11(6(4-20)5-21-23)22-12(24)10(15)16/h1-3,5,10H,(H,22,24)
InChIKeyXSFBWXQVJGWOJD-UHFFFAOYSA-N
XLogP4.16
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide (CID 13127574) is 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide is N#Cc1cnn(-c2ccc(C(F)(F)F)cc2Cl)c1NC(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide?
The InChIKey is XSFBWXQVJGWOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3N4O/c14-8-3-7(13(17,18)19)1-2-9(8)23-11(6(4-20)5-21-23)22-12(24)10(15)16/h1-3,5,10H,(H,22,24).
What are the key properties of 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide?
2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]acetamide is sourced from PubChem (CID 13127574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).