3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone

C22H18FN3OS — CID 18277666

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCc4ccccc4C3)cc12
InChIInChI=1S/C22H18FN3OS/c1-14-19-12-20(21(27)25-11-10-15-4-2-3-5-16(15)13-25)28-22(19)26(24-14)18-8-6-17(23)7-9-18/h2-9,12H,10-11,13H2,1H3
InChIKeyPRAIFKQPBJBIDJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.73
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 18277666) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID18277666
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCc4ccccc4C3)cc12
InChIInChI=1S/C22H18FN3OS/c1-14-19-12-20(21(27)25-11-10-15-4-2-3-5-16(15)13-25)28-22(19)26(24-14)18-8-6-17(23)7-9-18/h2-9,12H,10-11,13H2,1H3
InChIKeyPRAIFKQPBJBIDJ-UHFFFAOYSA-N
XLogP4.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 2097036
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400049
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2018052
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-propylpiperazin-1-yl)methanone
CID 4807692
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2037070
azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone;hydrochloride
CID 119516664
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648559
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119434439
(3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one
CID 124620013
1-(4-fluorophenyl)-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46462449

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone (CID 18277666) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCc4ccccc4C3)cc12.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is PRAIFKQPBJBIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14-19-12-20(21(27)25-11-10-15-4-2-3-5-16(15)13-25)28-22(19)26(24-14)18-8-6-17(23)7-9-18/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 391.47 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 18277666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).