N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C16H19F3N4O3S — CID 166204360

IUPACN-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(NC(=O)C3CCNCC3)n[nH]2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4OS.C2HF3O2/c1-9-2-3-12(20-9)11-8-13(18-17-11)16-14(19)10-4-6-15-7-5-10;3-2(4,5)1(6)7/h2-3,8,10,15H,4-7H2,1H3,(H2,16,17,18,19);(H,6,7)
InChIKeyDUGZICCGBPZIRO-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.02
Rot. Bonds3

About N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166204360) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166204360
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC NameN-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(NC(=O)C3CCNCC3)n[nH]2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4OS.C2HF3O2/c1-9-2-3-12(20-9)11-8-13(18-17-11)16-14(19)10-4-6-15-7-5-10;3-2(4,5)1(6)7/h2-3,8,10,15H,4-7H2,1H3,(H2,16,17,18,19);(H,6,7)
InChIKeyDUGZICCGBPZIRO-UHFFFAOYSA-N
XLogP3.02
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11582523
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)pentanamide
CID 91408777
3-[2-(dimethylamino)ethyldisulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 73443125
1-(2,5-difluorophenyl)sulfonyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidine-4-carboxamide
CID 52719534
2,4-difluoro-N-[3-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropyl]benzamide
CID 53547288
N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55977479
3-(2,6-difluorophenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]propanamide
CID 56281715
N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 56281872
1-[2-(4-fluorophenyl)acetyl]-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-3-carboxamide
CID 56281873
1-(4-fluorophenyl)sulfonyl-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide
CID 56281974
2-(4-fluorophenyl)-5-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56282066
2,6-difluoro-N-[3-methyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
CID 56555522

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166204360) is N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cc(NC(=O)C3CCNCC3)n[nH]2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DUGZICCGBPZIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS.C2HF3O2/c1-9-2-3-12(20-9)11-8-13(18-17-11)16-14(19)10-4-6-15-7-5-10;3-2(4,5)1(6)7/h2-3,8,10,15H,4-7H2,1H3,(H2,16,17,18,19);(H,6,7).
What are the key properties of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 404.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166204360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).