prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H20N4O3S — CID 3243136

IUPACprop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H20N4O3S/c1-3-11-29-21(27)18-14(2)23-22(28)24-20(18)16-13-26(15-8-5-4-6-9-15)25-19(16)17-10-7-12-30-17/h3-10,12-13,20H,1,11H2,2H3,(H2,23,24,28)
InChIKeyDOEVIDRSAFGRKU-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.96
Rot. Bonds6

About prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3243136) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3243136
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Nameprop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H20N4O3S/c1-3-11-29-21(27)18-14(2)23-22(28)24-20(18)16-13-26(15-8-5-4-6-9-15)25-19(16)17-10-7-12-30-17/h3-10,12-13,20H,1,11H2,2H3,(H2,23,24,28)
InChIKeyDOEVIDRSAFGRKU-UHFFFAOYSA-N
XLogP3.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 4-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-amido]benzoate hydrochloride
CID 16196245
propan-2-yl 2-hydroxy-4-methyl-6-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-1,6-dihydropyrimidine-5-carboxylate
CID 2911123
2-methoxyethyl 6-methyl-2-oxo-4-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2997714
[2-(Cyclopropylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2365802
ethyl 6-methyl-2-oxo-4-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911344
Ethyl 4-(1,3-diphenyl-1H-pyrazol-4-YL)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2856808
Diisopropyl 2,6-dimethyl-4-(1-phenyl-3-(2-thienyl)-1H-pyrazol-4-YL)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523961
2-methoxyethyl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3391411
methyl 2-hydroxy-4-methyl-6-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-1,6-dihydropyrimidine-5-carboxylate
CID 2999225
5-acetyl-4-hydroxy-6-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3241122
[2-Oxo-2-(1-phenylethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 5216649
methyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911791

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3243136) is prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DOEVIDRSAFGRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-11-29-21(27)18-14(2)23-22(28)24-20(18)16-13-26(15-8-5-4-6-9-15)25-19(16)17-10-7-12-30-17/h3-10,12-13,20H,1,11H2,2H3,(H2,23,24,28).
What are the key properties of prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3243136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).