4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

C21H13F4N3OS — CID 2811545

IUPAC4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H13F4N3OS/c22-14-5-3-13(4-6-14)20(29)26-15-7-9-16(10-8-15)28-17(18-2-1-11-30-18)12-19(27-28)21(23,24)25/h1-12H,(H,26,29)
InChIKeyWLPGKFCMYWXQOG-UHFFFAOYSA-N
MW431.41 g/mol
LogP6.01
Rot. Bonds4

About 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 2811545) has the molecular formula C21H13F4N3OS and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
PubChem CID2811545
Molecular FormulaC21H13F4N3OS
Molecular Weight431.41 g/mol
Exact Mass431.07
IUPAC Name4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H13F4N3OS/c22-14-5-3-13(4-6-14)20(29)26-15-7-9-16(10-8-15)28-17(18-2-1-11-30-18)12-19(27-28)21(23,24)25/h1-12H,(H,26,29)
InChIKeyWLPGKFCMYWXQOG-UHFFFAOYSA-N
XLogP6.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazole scaffold, 7b
CID 25218474
Thiophene-2-carboxylic acid (2,5-diphenyl-2H-pyrazol-3-yl)-amide
CID 11152155
N2-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}thiophene-2-carboxamide
CID 2809248
3-methyl-N-(3-methylphenyl)-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 755153
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2-fluorobenzamide
CID 10202049
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2,3-difluorobenzamide
CID 10503003
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2,5-difluorobenzamide
CID 10622741
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2,3,5-trifluorobenzamide
CID 10718489
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-thiophenecarboxamide
CID 45184368
N-(3-morpholinopropyl)-4-(5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzamide
CID 1741763
N-(3-methoxypropyl)-4-[5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzamide
CID 1741764
N,1,3-triphenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 3544807

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (CID 2811545) is 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The InChIKey is WLPGKFCMYWXQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3OS/c22-14-5-3-13(4-6-14)20(29)26-15-7-9-16(10-8-15)28-17(18-2-1-11-30-18)12-19(27-28)21(23,24)25/h1-12H,(H,26,29).
What are the key properties of 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 431.41 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 2811545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).