propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H28N4O4 — CID 2917472

IUPACpropan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C27H28N4O4/c1-5-15-34-21-13-11-19(12-14-21)24-22(16-31(30-24)20-9-7-6-8-10-20)25-23(26(32)35-17(2)3)18(4)28-27(33)29-25/h5-14,16-17,25H,1,15H2,2-4H3,(H2,28,29,33)
InChIKeyQNZZOZWKTXECKV-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.68
Rot. Bonds8

About propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2917472) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2917472
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Namepropan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C27H28N4O4/c1-5-15-34-21-13-11-19(12-14-21)24-22(16-31(30-24)20-9-7-6-8-10-20)25-23(26(32)35-17(2)3)18(4)28-27(33)29-25/h5-14,16-17,25H,1,15H2,2-4H3,(H2,28,29,33)
InChIKeyQNZZOZWKTXECKV-UHFFFAOYSA-N
XLogP4.68
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.68
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

propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41032456
propan-2-yl (4R)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774022
propan-2-yl (4S)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774023
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579
methyl (4R)-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774010
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4319332
propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41085319
prop-2-enyl (4S)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34055531
bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3651532
dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3298814
ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41301004

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2917472) is propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-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-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QNZZOZWKTXECKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-5-15-34-21-13-11-19(12-14-21)24-22(16-31(30-24)20-9-7-6-8-10-20)25-23(26(32)35-17(2)3)18(4)28-27(33)29-25/h5-14,16-17,25H,1,15H2,2-4H3,(H2,28,29,33).
What are the key properties of propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.68, 8 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-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2917472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).