N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C19H15F6N3O2 — CID 86950315

IUPACN-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1cc(CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)c(C)o1
InChIInChI=1S/C19H15F6N3O2/c1-10-6-12(11(2)30-10)8-26-17(29)15-9-27-28(16(15)19(23,24)25)14-5-3-4-13(7-14)18(20,21)22/h3-7,9H,8H2,1-2H3,(H,26,29)
InChIKeyKXTFMCHJYHQWQP-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.05
Rot. Bonds4

About N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 86950315) has the molecular formula C19H15F6N3O2 and a molecular weight of 431.34 g/mol. Its IUPAC name is N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID86950315
Molecular FormulaC19H15F6N3O2
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC NameN-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1cc(CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)c(C)o1
InChIInChI=1S/C19H15F6N3O2/c1-10-6-12(11(2)30-10)8-26-17(29)15-9-27-28(16(15)19(23,24)25)14-5-3-4-13(7-14)18(20,21)22/h3-7,9H,8H2,1-2H3,(H,26,29)
InChIKeyKXTFMCHJYHQWQP-UHFFFAOYSA-N
XLogP5.05
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
N-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33159882
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36746441
N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55715045
N-pyridin-2-yl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 32699923

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 86950315) is N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1cc(CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)c(C)o1.
What is the InChIKey of N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is KXTFMCHJYHQWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O2/c1-10-6-12(11(2)30-10)8-26-17(29)15-9-27-28(16(15)19(23,24)25)14-5-3-4-13(7-14)18(20,21)22/h3-7,9H,8H2,1-2H3,(H,26,29).
What are the key properties of N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 431.34 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86950315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).