4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C20H22F3N3S — CID 129061555

IUPAC4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1ccsc1-c1cc(C)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C20H22F3N3S/c1-3-4-5-6-7-14-8-9-27-19(14)15-10-13(2)24-16(11-15)17-12-18(26-25-17)20(21,22)23/h8-12H,3-7H2,1-2H3,(H,25,26)
InChIKeyPJUAEGOBHRDLGU-UHFFFAOYSA-N
MW393.48 g/mol
LogP6.65
Rot. Bonds7

About 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 129061555) has the molecular formula C20H22F3N3S and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID129061555
Molecular FormulaC20H22F3N3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1ccsc1-c1cc(C)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C20H22F3N3S/c1-3-4-5-6-7-14-8-9-27-19(14)15-10-13(2)24-16(11-15)17-12-18(26-25-17)20(21,22)23/h8-12H,3-7H2,1-2H3,(H,25,26)
InChIKeyPJUAEGOBHRDLGU-UHFFFAOYSA-N
XLogP6.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-thienyl)-1H-pyrazol-3-yl]-1-[3-(trifluoromethyl)benzyl]piperidine
CID 7075534
1-(4-Methylphenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812745
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727534
4-thiophen-3-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]pyridine
CID 71729718
5-Methyl-1-phenyl-4-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 135065112
7,8-Dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 139093194
N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 46982897
N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine
CID 53510633
(1S)-N,N-dimethyl-N'-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 93920814
4-[3-(5-fluoro-2-thienyl)-1H-pyrazol-4-yl]pyridine
CID 67260507
4-[5-[5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-4-yl]pyridine;hydrochloride
CID 67262022
4-[5-[5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-4-yl]pyridine
CID 67262023

Frequently Asked Questions

What is the IUPAC name of 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 129061555) is 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCc1ccsc1-c1cc(C)nc(-c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is PJUAEGOBHRDLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3S/c1-3-4-5-6-7-14-8-9-27-19(14)15-10-13(2)24-16(11-15)17-12-18(26-25-17)20(21,22)23/h8-12H,3-7H2,1-2H3,(H,25,26).
What are the key properties of 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 393.48 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexylthiophen-2-yl)-2-methyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 129061555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).