ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate

C23H21ClN4O2S — CID 162385533

IUPACethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H21ClN4O2S/c1-3-30-22(29)18-13-25-23(31-2)26-21(18)28-14-19(15-7-5-4-6-8-15)20(27-28)16-9-11-17(24)12-10-16/h4-13,19H,3,14H2,1-2H3/t19-/m0/s1
InChIKeyMEQWCZJGJXRFLN-IBGZPJMESA-N
MW452.97 g/mol
LogP5.04
Rot. Bonds6

About ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 162385533) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID162385533
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Nameethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H21ClN4O2S/c1-3-30-22(29)18-13-25-23(31-2)26-21(18)28-14-19(15-7-5-4-6-8-15)20(27-28)16-9-11-17(24)12-10-16/h4-13,19H,3,14H2,1-2H3/t19-/m0/s1
InChIKeyMEQWCZJGJXRFLN-IBGZPJMESA-N
XLogP5.04
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162532993
[(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
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
CID 162385575
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
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
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
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108771561
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773540
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 162385533) is ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is MEQWCZJGJXRFLN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-3-30-22(29)18-13-25-23(31-2)26-21(18)28-14-19(15-7-5-4-6-8-15)20(27-28)16-9-11-17(24)12-10-16/h4-13,19H,3,14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 452.97 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 162385533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).