1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone

C17H11Cl2F3N4O — CID 59618416

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C(F)(F)F)[nH]n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H11Cl2F3N4O/c18-10-2-1-3-11(19)16(10)12(27)6-9-4-5-23-14(7-9)24-15-8-13(25-26-15)17(20,21)22/h1-5,7-8H,6H2,(H2,23,24,25,26)
InChIKeyHCUCRESHPIVFEJ-UHFFFAOYSA-N
MW415.20 g/mol
LogP5.30
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618416) has the molecular formula C17H11Cl2F3N4O and a molecular weight of 415.20 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone
PubChem CID59618416
Molecular FormulaC17H11Cl2F3N4O
Molecular Weight415.20 g/mol
Exact Mass414.03
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C(F)(F)F)[nH]n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H11Cl2F3N4O/c18-10-2-1-3-11(19)16(10)12(27)6-9-4-5-23-14(7-9)24-15-8-13(25-26-15)17(20,21)22/h1-5,7-8H,6H2,(H2,23,24,25,26)
InChIKeyHCUCRESHPIVFEJ-UHFFFAOYSA-N
XLogP5.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone (CID 59618416) is 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone is O=C(Cc1ccnc(Nc2cc(C(F)(F)F)[nH]n2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is HCUCRESHPIVFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4O/c18-10-2-1-3-11(19)16(10)12(27)6-9-4-5-23-14(7-9)24-15-8-13(25-26-15)17(20,21)22/h1-5,7-8H,6H2,(H2,23,24,25,26).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 415.20 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).