ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C24H25ClN4O2S — CID 52946547

IUPACethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O2S/c1-4-31-23(30)20-15(2)26-24(32-3)27-22(20)19-14-29(18-8-6-5-7-9-18)28-21(19)16-10-12-17(25)13-11-16/h5-14,22,24,26-27H,4H2,1-3H3
InChIKeyCSXPLVQJNCSUSM-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.91
Rot. Bonds6

About ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (PubChem CID 52946547) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
PubChem CID52946547
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Nameethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O2S/c1-4-31-23(30)20-15(2)26-24(32-3)27-22(20)19-14-29(18-8-6-5-7-9-18)28-21(19)16-10-12-17(25)13-11-16/h5-14,22,24,26-27H,4H2,1-3H3
InChIKeyCSXPLVQJNCSUSM-UHFFFAOYSA-N
XLogP4.91
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CID 52946547) is ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SC)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The InChIKey is CSXPLVQJNCSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-4-31-23(30)20-15(2)26-24(32-3)27-22(20)19-14-29(18-8-6-5-7-9-18)28-21(19)16-10-12-17(25)13-11-16/h5-14,22,24,26-27H,4H2,1-3H3.
What are the key properties of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate has a molecular weight of 469.01 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 52946547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).