1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea

C22H22F3N5O2 — CID 90169212

IUPAC1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea
SMILESCc1c(NC(=O)NC2CN(CC(F)(F)F)Cc3ccccc32)n(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H22F3N5O2/c1-14-19(30(28-20(14)31)16-8-3-2-4-9-16)27-21(32)26-18-12-29(13-22(23,24)25)11-15-7-5-6-10-17(15)18/h2-10,18H,11-13H2,1H3,(H,28,31)(H2,26,27,32)
InChIKeyGHYZKPGSWQODLM-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea

1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea (PubChem CID 90169212) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea
PubChem CID90169212
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea
SMILESCc1c(NC(=O)NC2CN(CC(F)(F)F)Cc3ccccc32)n(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H22F3N5O2/c1-14-19(30(28-20(14)31)16-8-3-2-4-9-16)27-21(32)26-18-12-29(13-22(23,24)25)11-15-7-5-6-10-17(15)18/h2-10,18H,11-13H2,1H3,(H,28,31)(H2,26,27,32)
InChIKeyGHYZKPGSWQODLM-UHFFFAOYSA-N
XLogP3.71
TPSA82.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?
The IUPAC name of 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea (CID 90169212) is 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea.
What is the SMILES notation for 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?
The canonical SMILES for 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea is Cc1c(NC(=O)NC2CN(CC(F)(F)F)Cc3ccccc32)n(-c2ccccc2)[nH]c1=O.
What is the InChIKey of 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?
The InChIKey is GHYZKPGSWQODLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14-19(30(28-20(14)31)16-8-3-2-4-9-16)27-21(32)26-18-12-29(13-22(23,24)25)11-15-7-5-6-10-17(15)18/h2-10,18H,11-13H2,1H3,(H,28,31)(H2,26,27,32).
What are the key properties of 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea?
1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea has a molecular weight of 445.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)-3-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]urea is sourced from PubChem (CID 90169212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).