2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine

C21H20FN3S — CID 126491239

IUPAC2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine
SMILESCc1cc(-c2cc(-c3ccccn3)nn2CC2CC=CC=C2F)c(C)s1
InChIInChI=1S/C21H20FN3S/c1-14-11-17(15(2)26-14)21-12-20(19-9-5-6-10-23-19)24-25(21)13-16-7-3-4-8-18(16)22/h3-6,8-12,16H,7,13H2,1-2H3
InChIKeyKLBOHKUSDIRLBS-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.72
Rot. Bonds4

About 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine

2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine (PubChem CID 126491239) has the molecular formula C21H20FN3S and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine
PubChem CID126491239
Molecular FormulaC21H20FN3S
Molecular Weight365.48 g/mol
Exact Mass365.14
IUPAC Name2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine
SMILESCc1cc(-c2cc(-c3ccccn3)nn2CC2CC=CC=C2F)c(C)s1
InChIInChI=1S/C21H20FN3S/c1-14-11-17(15(2)26-14)21-12-20(19-9-5-6-10-23-19)24-25(21)13-16-7-3-4-8-18(16)22/h3-6,8-12,16H,7,13H2,1-2H3
InChIKeyKLBOHKUSDIRLBS-UHFFFAOYSA-N
XLogP5.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-methylphenyl)methyl]-3-pyridin-2-ylpyrazol-5-yl]pyrimidine
CID 137444663
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CID 141089095
2-(5-methyl-3-pyridin-2-ylpyrazol-1-yl)acetaldehyde
CID 121211744
2-[1-[(E,2Z)-2-ethylidene-3-fluoropent-3-enyl]-5-methylpyrazol-3-yl]pyridine
CID 163461668
2-[5-methyl-1-(thiophen-2-ylmethyl)pyrazol-3-yl]pyridine
CID 118410559
2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 101338868
2-(5-propan-2-yl-3-pyridin-2-ylpyrazol-1-yl)ethanamine
CID 121211757
2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine
CID 126491292
(2-pyridin-2-ylcyclohexa-2,4-dien-1-yl) acetate
CID 145095209
propane;2-pyridin-2-ylpyridine
CID 158168510
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;2-pyridin-2-ylpyridine
CID 158258168
4-methyl-2-pyridin-2-ylpyridine
CID 11019291

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine (CID 126491239) is 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine is Cc1cc(-c2cc(-c3ccccn3)nn2CC2CC=CC=C2F)c(C)s1.
What is the InChIKey of 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine?
The InChIKey is KLBOHKUSDIRLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3S/c1-14-11-17(15(2)26-14)21-12-20(19-9-5-6-10-23-19)24-25(21)13-16-7-3-4-8-18(16)22/h3-6,8-12,16H,7,13H2,1-2H3.
What are the key properties of 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine?
2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine has a molecular weight of 365.48 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dimethylthiophen-3-yl)-1-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 126491239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).