[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone

C23H17ClF2N4O2 — CID 171648826

IUPAC[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone
SMILESCn1ncc(C2CN(C(=O)c3cc(-c4ccc(F)cc4F)on3)Cc3ccccc32)c1Cl
InChIInChI=1S/C23H17ClF2N4O2/c1-29-22(24)17(10-27-29)18-12-30(11-13-4-2-3-5-15(13)18)23(31)20-9-21(32-28-20)16-7-6-14(25)8-19(16)26/h2-10,18H,11-12H2,1H3
InChIKeyFXLXXKAYODJITN-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.79
Rot. Bonds3

About [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone

[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 171648826) has the molecular formula C23H17ClF2N4O2 and a molecular weight of 454.86 g/mol. Its IUPAC name is [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone
PubChem CID171648826
Molecular FormulaC23H17ClF2N4O2
Molecular Weight454.86 g/mol
Exact Mass454.10
IUPAC Name[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone
SMILESCn1ncc(C2CN(C(=O)c3cc(-c4ccc(F)cc4F)on3)Cc3ccccc32)c1Cl
InChIInChI=1S/C23H17ClF2N4O2/c1-29-22(24)17(10-27-29)18-12-30(11-13-4-2-3-5-15(13)18)23(31)20-9-21(32-28-20)16-7-6-14(25)8-19(16)26/h2-10,18H,11-12H2,1H3
InChIKeyFXLXXKAYODJITN-UHFFFAOYSA-N
XLogP4.79
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone (CID 171648826) is [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone is Cn1ncc(C2CN(C(=O)c3cc(-c4ccc(F)cc4F)on3)Cc3ccccc32)c1Cl.
What is the InChIKey of [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is FXLXXKAYODJITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O2/c1-29-22(24)17(10-27-29)18-12-30(11-13-4-2-3-5-15(13)18)23(31)20-9-21(32-28-20)16-7-6-14(25)8-19(16)26/h2-10,18H,11-12H2,1H3.
What are the key properties of [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone?
[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 454.86 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 171648826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).