1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H10ClF6N3O2 — CID 87446456

IUPAC1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H10ClF6N3O2/c19-10-5-7-11(8-6-10)28-15(17(20,21)22)12(9-26-28)16(29)27-13-3-1-2-4-14(13)30-18(23,24)25/h1-9H,(H,27,29)
InChIKeyWTQNAFGNSOBONL-UHFFFAOYSA-N
MW449.74 g/mol
LogP5.70
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87446456) has the molecular formula C18H10ClF6N3O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87446456
Molecular FormulaC18H10ClF6N3O2
Molecular Weight449.74 g/mol
Exact Mass449.04
IUPAC Name1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H10ClF6N3O2/c19-10-5-7-11(8-6-10)28-15(17(20,21)22)12(9-26-28)16(29)27-13-3-1-2-4-14(13)30-18(23,24)25/h1-9H,(H,27,29)
InChIKeyWTQNAFGNSOBONL-UHFFFAOYSA-N
XLogP5.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 87446456) is 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccccc1OC(F)(F)F)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WTQNAFGNSOBONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3O2/c19-10-5-7-11(8-6-10)28-15(17(20,21)22)12(9-26-28)16(29)27-13-3-1-2-4-14(13)30-18(23,24)25/h1-9H,(H,27,29).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 449.74 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87446456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).