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

C22H22N4O3S — CID 2911123

IUPACpropan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1
InChIInChI=1S/C22H22N4O3S/c1-13(2)29-21(27)18-14(3)23-22(28)24-20(18)16-12-26(15-8-5-4-6-9-15)25-19(16)17-10-7-11-30-17/h4-13,20H,1-3H3,(H2,23,24,28)
InChIKeyCJTPQOPVVDDZST-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.18
Rot. Bonds5

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

propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2911123) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2911123
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namepropan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1
InChIInChI=1S/C22H22N4O3S/c1-13(2)29-21(27)18-14(3)23-22(28)24-20(18)16-12-26(15-8-5-4-6-9-15)25-19(16)17-10-7-11-30-17/h4-13,20H,1-3H3,(H2,23,24,28)
InChIKeyCJTPQOPVVDDZST-UHFFFAOYSA-N
XLogP4.18
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(diethylamino)ethyl 4-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-amido]benzoate hydrochloride
CID 16196245
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
allyl 6-methyl-2-oxo-4-(1-phenyl-3-thien-2-yl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3243136
[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 propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2911123) is propan-2-yl 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 propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CJTPQOPVVDDZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13(2)29-21(27)18-14(3)23-22(28)24-20(18)16-12-26(15-8-5-4-6-9-15)25-19(16)17-10-7-11-30-17/h4-13,20H,1-3H3,(H2,23,24,28).
What are the key properties of propan-2-yl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 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 422.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 2911123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).