1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide

C18H12F4N4O3 — CID 53318774

IUPAC1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(F)cccc3OC(F)(F)F)c2)n1
InChIInChI=1S/C18H12F4N4O3/c19-11-5-2-6-14(29-18(20,21)22)15(11)9-3-1-4-10(7-9)26-13(17(24)28)8-12(25-26)16(23)27/h1-8H,(H2,23,27)(H2,24,28)
InChIKeyHGMBLKLOKFTAOU-UHFFFAOYSA-N
MW408.31 g/mol
LogP2.77
Rot. Bonds5

About 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide

1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide (PubChem CID 53318774) has the molecular formula C18H12F4N4O3 and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
PubChem CID53318774
Molecular FormulaC18H12F4N4O3
Molecular Weight408.31 g/mol
Exact Mass408.08
IUPAC Name1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(F)cccc3OC(F)(F)F)c2)n1
InChIInChI=1S/C18H12F4N4O3/c19-11-5-2-6-14(29-18(20,21)22)15(11)9-3-1-4-10(7-9)26-13(17(24)28)8-12(25-26)16(23)27/h1-8H,(H2,23,27)(H2,24,28)
InChIKeyHGMBLKLOKFTAOU-UHFFFAOYSA-N
XLogP2.77
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
5-Methyl-1-[2'-(trifluoromethoxy)-1,1'-biphenyl-3-yl]-1H-pyrazole-3-carboxamide
CID 9950804
N-(2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25216415
1-(3-((2-aminoethylamino)methyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46879898
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
N-(5-fluoro-2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880096
5-amino-1-(2''-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole-3-carboxamide
CID 49866007
1-[6-fluoro-2'-(trifluoromethoxy)-1,1'-biphenyl-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 49866119
1-(2''-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole-3,5-dicarboxamide
CID 53320375
ethyl 3-carbamoyl-1-(2''-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole-5-carboxylate
CID 53322584
5-(4-Methoxy-phenyl)-2-phenyl-2H-pyrazole-3-carboxylic acid hydrazide
CID 2387114
5-methyl-1-(2''-phenoxybiphenyl-3-yl)-1H-pyrazole-3-carboxamide
CID 11268687

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide (CID 53318774) is 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide is NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(F)cccc3OC(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The InChIKey is HGMBLKLOKFTAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O3/c19-11-5-2-6-14(29-18(20,21)22)15(11)9-3-1-4-10(7-9)26-13(17(24)28)8-12(25-26)16(23)27/h1-8H,(H2,23,27)(H2,24,28).
What are the key properties of 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide has a molecular weight of 408.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 53318774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).