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

C22H16F3N3OS — CID 18832586

IUPACN-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1
InChIInChI=1S/C22H16F3N3OS/c1-14-4-2-5-16(12-14)26-21(29)15-7-9-17(10-8-15)28-18(19-6-3-11-30-19)13-20(27-28)22(23,24)25/h2-13H,1H3,(H,26,29)
InChIKeyPJCMQZPJPCFQIE-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.18
Rot. Bonds4

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

N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 18832586) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID18832586
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC NameN-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1
InChIInChI=1S/C22H16F3N3OS/c1-14-4-2-5-16(12-14)26-21(29)15-7-9-17(10-8-15)28-18(19-6-3-11-30-19)13-20(27-28)22(23,24)25/h2-13H,1H3,(H,26,29)
InChIKeyPJCMQZPJPCFQIE-UHFFFAOYSA-N
XLogP6.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 18832519
1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 2811557
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 18832604
2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate
CID 18832603
N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 18832575
(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 18832654
4-[5-acetamido-4-(4-fluorophenyl)-3-methylpyrazol-1-yl]-N-(3-methylphenyl)benzamide
CID 46334959
4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 54002940
5-thiophen-2-yl-1,3-bis(trifluoromethyl)pyrazole
CID 140579512
N-(3-acetylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655668
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-(3-methylphenyl)benzamide
CID 46323783

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 18832586) is N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is Cc1cccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is PJCMQZPJPCFQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c1-14-4-2-5-16(12-14)26-21(29)15-7-9-17(10-8-15)28-18(19-6-3-11-30-19)13-20(27-28)22(23,24)25/h2-13H,1H3,(H,26,29).
What are the key properties of N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 427.45 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 18832586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).