methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate

C24H20ClF2N5O2 — CID 162385575

IUPACmethyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(F)(F)C2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H20ClF2N5O2/c1-34-22(33)18-11-28-23(31-13-24(26,27)14-31)29-21(18)32-12-19(15-5-3-2-4-6-15)20(30-32)16-7-9-17(25)10-8-16/h2-11,19H,12-14H2,1H3
InChIKeyQSJOKHSVJOTURD-UHFFFAOYSA-N
MW483.91 g/mol
LogP4.38
Rot. Bonds5

About methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate

methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate (PubChem CID 162385575) has the molecular formula C24H20ClF2N5O2 and a molecular weight of 483.91 g/mol. Its IUPAC name is methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
PubChem CID162385575
Molecular FormulaC24H20ClF2N5O2
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC Namemethyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(F)(F)C2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H20ClF2N5O2/c1-34-22(33)18-11-28-23(31-13-24(26,27)14-31)29-21(18)32-12-19(15-5-3-2-4-6-15)20(30-32)16-7-9-17(25)10-8-16/h2-11,19H,12-14H2,1H3
InChIKeyQSJOKHSVJOTURD-UHFFFAOYSA-N
XLogP4.38
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162533006
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162532993
methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162385658
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162385568
methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162533012
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162533005
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 162385610
methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate
CID 139656451
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
(NZ)-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-4,4-difluoropiperidine-1-sulfonamide
CID 58298407
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
CID 166135609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate (CID 162385575) is methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CC(F)(F)C2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is QSJOKHSVJOTURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2/c1-34-22(33)18-11-28-23(31-13-24(26,27)14-31)29-21(18)32-12-19(15-5-3-2-4-6-15)20(30-32)16-7-9-17(25)10-8-16/h2-11,19H,12-14H2,1H3.
What are the key properties of methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate?
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 483.91 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 162385575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).