ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H21ClN4O2S — CID 2872915

IUPACethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-3-30-22(29)19-14(2)25-23(31)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,31)
InChIKeyMYKXVWQBRKFARL-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.55
Rot. Bonds5

About ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2872915) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2872915
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Nameethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-3-30-22(29)19-14(2)25-23(31)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,31)
InChIKeyMYKXVWQBRKFARL-UHFFFAOYSA-N
XLogP4.55
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-YL]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2873275
ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2999664
4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4436977
ethyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 5112931
Diisopropyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-YL]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 3678202
Ethyl 4-(1,3-diphenyl-1H-pyrazol-4-YL)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2856808
2-methoxyethyl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3391411
[4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 4993768
methyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2910950
methyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911791
methyl 4-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2912545
methyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2913031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2872915) is ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MYKXVWQBRKFARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-3-30-22(29)19-14(2)25-23(31)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,31).
What are the key properties of ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.97 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2872915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).