1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline

C18H14F3N3S — CID 155287725

IUPAC1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline
SMILESCn1nc(C(F)(F)F)cc1N1CC(c2cccs2)=Cc2ccccc21
InChIInChI=1S/C18H14F3N3S/c1-23-17(10-16(22-23)18(19,20)21)24-11-13(15-7-4-8-25-15)9-12-5-2-3-6-14(12)24/h2-10H,11H2,1H3
InChIKeyPYPDXTJJKVRDBG-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.19
Rot. Bonds2

About 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline

1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline (PubChem CID 155287725) has the molecular formula C18H14F3N3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline
PubChem CID155287725
Molecular FormulaC18H14F3N3S
Molecular Weight361.39 g/mol
Exact Mass361.09
IUPAC Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline
SMILESCn1nc(C(F)(F)F)cc1N1CC(c2cccs2)=Cc2ccccc21
InChIInChI=1S/C18H14F3N3S/c1-23-17(10-16(22-23)18(19,20)21)24-11-13(15-7-4-8-25-15)9-12-5-2-3-6-14(12)24/h2-10H,11H2,1H3
InChIKeyPYPDXTJJKVRDBG-UHFFFAOYSA-N
XLogP5.19
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 2334628
5-cyclopropyl-3-methyl-1,6-diphenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-d]pyrimidine
CID 16276580
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
CID 42690237
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(3-methylthiophen-2-YL)methyl]propylamine
CID 42690463
1-(4-fluorophenyl)-3,6-dimethyl-4-(2-thienyl)-4H-pyrazolo[5,4-d]1,3-thiazine
CID 16766905
2-Phenyl-6-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyridine
CID 21818179
2-Methyl-6-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyridine
CID 21818183
2-[5-Phenyl-3-(trifluoromethyl)pyrazol-1-yl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine
CID 21818185
(E)-N-[2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-thiophen-3-ylmethanimine
CID 58907091
2-methyl-N-(thiophen-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 58907097
N-[2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-thiophen-3-ylmethanimine
CID 69171306
4-Methyl-2-[3-thiophen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]quinoline
CID 70179071

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline (CID 155287725) is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline is Cn1nc(C(F)(F)F)cc1N1CC(c2cccs2)=Cc2ccccc21.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline?
The InChIKey is PYPDXTJJKVRDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3S/c1-23-17(10-16(22-23)18(19,20)21)24-11-13(15-7-4-8-25-15)9-12-5-2-3-6-14(12)24/h2-10H,11H2,1H3.
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline?
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline has a molecular weight of 361.39 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-2-yl-2H-quinoline is sourced from PubChem (CID 155287725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).