1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

C23H22FN3O — CID 4883036

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H22FN3O/c1-16-22(17(2)27(25-16)21-9-7-20(24)8-10-21)11-12-23(28)26-14-13-18-5-3-4-6-19(18)15-26/h3-12H,13-15H2,1-2H3
InChIKeySNLPVEHFDLHZRX-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.23
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 4883036) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
PubChem CID4883036
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H22FN3O/c1-16-22(17(2)27(25-16)21-9-7-20(24)8-10-21)11-12-23(28)26-14-13-18-5-3-4-6-19(18)15-26/h3-12H,13-15H2,1-2H3
InChIKeySNLPVEHFDLHZRX-UHFFFAOYSA-N
XLogP4.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55336781
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 2466832
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56575870
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 55807631
4-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55962220
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 18277666
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566963
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (CID 4883036) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is Cc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is SNLPVEHFDLHZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-16-22(17(2)27(25-16)21-9-7-20(24)8-10-21)11-12-23(28)26-14-13-18-5-3-4-6-19(18)15-26/h3-12H,13-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 375.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 4883036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).