3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

C14H10F3N3S — CID 62809140

IUPAC3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESFc1cc(NCc2cn[nH]c2-c2cccs2)cc(F)c1F
InChIInChI=1S/C14H10F3N3S/c15-10-4-9(5-11(16)13(10)17)18-6-8-7-19-20-14(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20)
InChIKeyOHBUCCLLWQMFGF-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.17
Rot. Bonds4

About 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 62809140) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID62809140
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESFc1cc(NCc2cn[nH]c2-c2cccs2)cc(F)c1F
InChIInChI=1S/C14H10F3N3S/c15-10-4-9(5-11(16)13(10)17)18-6-8-7-19-20-14(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20)
InChIKeyOHBUCCLLWQMFGF-UHFFFAOYSA-N
XLogP4.17
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43785115
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]thiophen-3-amine
CID 66349893
2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 83078504
1-(2-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233210
4-fluoro-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43764924
5-bromo-6-chloro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 103930517
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 78885801
2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 107610739
3-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115733069
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1H-indazol-4-amine
CID 60931249
4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43758839
5-thiophen-2-yl-4-(thiophen-2-ylmethyl)-1H-pyrazole
CID 141117900

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (CID 62809140) is 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is Fc1cc(NCc2cn[nH]c2-c2cccs2)cc(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is OHBUCCLLWQMFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-10-4-9(5-11(16)13(10)17)18-6-8-7-19-20-14(8)12-2-1-3-21-12/h1-5,7,18H,6H2,(H,19,20).
What are the key properties of 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 309.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 62809140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).