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

C25H19ClFN3O — CID 5026925

IUPAC[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2ccccc2Cl)nn1-c1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H19ClFN3O/c26-22-8-4-3-7-21(22)23-15-24(30(28-23)20-11-9-19(27)10-12-20)25(31)29-14-13-17-5-1-2-6-18(17)16-29/h1-12,15H,13-14,16H2
InChIKeyRBNBPEXJUXBZKF-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.53
Rot. Bonds3

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

[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 5026925) has the molecular formula C25H19ClFN3O and a molecular weight of 431.90 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID5026925
Molecular FormulaC25H19ClFN3O
Molecular Weight431.90 g/mol
Exact Mass431.12
IUPAC Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2ccccc2Cl)nn1-c1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H19ClFN3O/c26-22-8-4-3-7-21(22)23-15-24(30(28-23)20-11-9-19(27)10-12-20)25(31)29-14-13-17-5-1-2-6-18(17)16-29/h1-12,15H,13-14,16H2
InChIKeyRBNBPEXJUXBZKF-UHFFFAOYSA-N
XLogP5.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759370
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]methanone
CID 1053447
ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 42759373
3-(2-chlorophenyl)-N-cyclopropyl-1-(4-fluorophenyl)pyrazole-5-carboxamide
CID 4005097
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5031465
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5139983
[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3403383
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
CID 4587400
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2R)-3-methylbutan-2-yl]pyrazole-5-carboxamide
CID 7347444
1-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42759343
[3-(2-chlorophenyl)-1-phenylpyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3953620

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 5026925) is [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(-c2ccccc2Cl)nn1-c1ccc(F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is RBNBPEXJUXBZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O/c26-22-8-4-3-7-21(22)23-15-24(30(28-23)20-11-9-19(27)10-12-20)25(31)29-14-13-17-5-1-2-6-18(17)16-29/h1-12,15H,13-14,16H2.
What are the key properties of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 431.90 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 5026925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).