[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C18H13ClF3N3OS — CID 24666596

IUPAC[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCc2sccc2C1
InChIInChI=1S/C18H13ClF3N3OS/c19-12-2-1-3-13(8-12)25-16(18(20,21)22)14(9-23-25)17(26)24-6-4-15-11(10-24)5-7-27-15/h1-3,5,7-9H,4,6,10H2
InChIKeyHZIWJIVSUYKRSE-UHFFFAOYSA-N
MW411.84 g/mol
LogP4.80
Rot. Bonds2

About [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 24666596) has the molecular formula C18H13ClF3N3OS and a molecular weight of 411.84 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID24666596
Molecular FormulaC18H13ClF3N3OS
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCc2sccc2C1
InChIInChI=1S/C18H13ClF3N3OS/c19-12-2-1-3-13(8-12)25-16(18(20,21)22)14(9-23-25)17(26)24-6-4-15-11(10-24)5-7-27-15/h1-3,5,7-9H,4,6,10H2
InChIKeyHZIWJIVSUYKRSE-UHFFFAOYSA-N
XLogP4.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 24666596) is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCc2sccc2C1.
What is the InChIKey of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is HZIWJIVSUYKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS/c19-12-2-1-3-13(8-12)25-16(18(20,21)22)14(9-23-25)17(26)24-6-4-15-11(10-24)5-7-27-15/h1-3,5,7-9H,4,6,10H2.
What are the key properties of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 411.84 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 24666596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).