propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H28N4O4 — CID 3441383

IUPACpropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-5-33-20-13-11-18(12-14-20)23-21(15-30(29-23)19-9-7-6-8-10-19)24-22(25(31)34-16(2)3)17(4)27-26(32)28-24/h6-16,24H,5H2,1-4H3,(H2,27,28,32)
InChIKeySACNGXHJLIEUQQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.52
Rot. Bonds7

About propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3441383) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3441383
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Namepropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-5-33-20-13-11-18(12-14-20)23-21(15-30(29-23)19-9-7-6-8-10-19)24-22(25(31)34-16(2)3)17(4)27-26(32)28-24/h6-16,24H,5H2,1-4H3,(H2,27,28,32)
InChIKeySACNGXHJLIEUQQ-UHFFFAOYSA-N
XLogP4.52
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3441383) is propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SACNGXHJLIEUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-5-33-20-13-11-18(12-14-20)23-21(15-30(29-23)19-9-7-6-8-10-19)24-22(25(31)34-16(2)3)17(4)27-26(32)28-24/h6-16,24H,5H2,1-4H3,(H2,27,28,32).
What are the key properties of propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3441383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).