4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C25H31F3N3S- — CID 140780359

IUPAC4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c(CCCCCC)s1
InChIInChI=1S/C25H31F3N3S/c1-3-5-7-9-11-19-16-20(23(32-19)12-10-8-6-4-2)18-13-14-29-21(15-18)22-17-24(31-30-22)25(26,27)28/h13-17H,3-12H2,1-2H3/q-1
InChIKeyIZSNFHQFSLTAKP-UHFFFAOYSA-N
MW462.61 g/mol
LogP8.09
Rot. Bonds12

About 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780359) has the molecular formula C25H31F3N3S- and a molecular weight of 462.61 g/mol. Its IUPAC name is 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID140780359
Molecular FormulaC25H31F3N3S-
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCCc1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c(CCCCCC)s1
InChIInChI=1S/C25H31F3N3S/c1-3-5-7-9-11-19-16-20(23(32-19)12-10-8-6-4-2)18-13-14-29-21(15-18)22-17-24(31-30-22)25(26,27)28/h13-17H,3-12H2,1-2H3/q-1
InChIKeyIZSNFHQFSLTAKP-UHFFFAOYSA-N
XLogP8.09
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10377753, Example 130
CID 124175977
N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16190616
1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)methanamine
CID 46989849
N-[(5-ethylpyridin-2-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine
CID 46990554
3-[4-(1-Methylpyrazol-4-yl)thiophen-2-yl]pyridine
CID 145989761
N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
CID 155562494
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
US20230339900, Example 118
CID 162760816
US20230339900, Example 145
CID 162760955
4-(1-Thiophen-2-ylpyrazol-4-yl)quinoline
CID 70681380
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine
CID 70731622

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780359) is 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCCCc1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c(CCCCCC)s1.
What is the InChIKey of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is IZSNFHQFSLTAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N3S/c1-3-5-7-9-11-19-16-20(23(32-19)12-10-8-6-4-2)18-13-14-29-21(15-18)22-17-24(31-30-22)25(26,27)28/h13-17H,3-12H2,1-2H3/q-1.
What are the key properties of 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 462.61 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihexylthiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).