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

C25H23F2N5O — CID 177169460

IUPAC[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1c(C2CN(C(=O)c3cc(C)n(-c4ccc(F)cc4F)n3)Cc3ccccc32)cnn1C
InChIInChI=1S/C25H23F2N5O/c1-15-10-23(29-32(15)24-9-8-18(26)11-22(24)27)25(33)31-13-17-6-4-5-7-19(17)21(14-31)20-12-28-30(3)16(20)2/h4-12,21H,13-14H2,1-3H3
InChIKeyUOIIPYGHTVCPCQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.29
Rot. Bonds3

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

[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 177169460) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID177169460
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1c(C2CN(C(=O)c3cc(C)n(-c4ccc(F)cc4F)n3)Cc3ccccc32)cnn1C
InChIInChI=1S/C25H23F2N5O/c1-15-10-23(29-32(15)24-9-8-18(26)11-22(24)27)25(33)31-13-17-6-4-5-7-19(17)21(14-31)20-12-28-30(3)16(20)2/h4-12,21H,13-14H2,1-3H3
InChIKeyUOIIPYGHTVCPCQ-UHFFFAOYSA-N
XLogP4.29
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 177169460) is [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1c(C2CN(C(=O)c3cc(C)n(-c4ccc(F)cc4F)n3)Cc3ccccc32)cnn1C.
What is the InChIKey of [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UOIIPYGHTVCPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-15-10-23(29-32(15)24-9-8-18(26)11-22(24)27)25(33)31-13-17-6-4-5-7-19(17)21(14-31)20-12-28-30(3)16(20)2/h4-12,21H,13-14H2,1-3H3.
What are the key properties of [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 447.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 177169460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).