N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide

C16H8Cl2F6N4O — CID 10226284

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide
SMILESN#Cc1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(=O)C1CC1
InChIInChI=1S/C16H8Cl2F6N4O/c17-9-3-7(15(19,20)21)4-10(18)11(9)28-13(26-14(29)6-1-2-6)8(5-25)12(27-28)16(22,23)24/h3-4,6H,1-2H2,(H,26,29)
InChIKeyAEESLNWCUHQVKO-UHFFFAOYSA-N
MW457.16 g/mol
LogP5.44
Rot. Bonds3

About N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide (PubChem CID 10226284) has the molecular formula C16H8Cl2F6N4O and a molecular weight of 457.16 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide
PubChem CID10226284
Molecular FormulaC16H8Cl2F6N4O
Molecular Weight457.16 g/mol
Exact Mass456.00
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide
SMILESN#Cc1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(=O)C1CC1
InChIInChI=1S/C16H8Cl2F6N4O/c17-9-3-7(15(19,20)21)4-10(18)11(9)28-13(26-14(29)6-1-2-6)8(5-25)12(27-28)16(22,23)24/h3-4,6H,1-2H2,(H,26,29)
InChIKeyAEESLNWCUHQVKO-UHFFFAOYSA-N
XLogP5.44
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.16
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide (CID 10226284) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide is N#Cc1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(=O)C1CC1.
What is the InChIKey of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide?
The InChIKey is AEESLNWCUHQVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F6N4O/c17-9-3-7(15(19,20)21)4-10(18)11(9)28-13(26-14(29)6-1-2-6)8(5-25)12(27-28)16(22,23)24/h3-4,6H,1-2H2,(H,26,29).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide has a molecular weight of 457.16 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 10226284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).