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

C26H28N4O4 — CID 3617980

IUPACmethyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC)cc1C
InChIInChI=1S/C26H28N4O4/c1-5-13-34-21-12-11-18(14-16(21)2)23-20(15-30(29-23)19-9-7-6-8-10-19)24-22(25(31)33-4)17(3)27-26(32)28-24/h6-12,14-15,24H,5,13H2,1-4H3,(H2,27,28,32)
InChIKeyNEELYOVHABVRTG-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.44
Rot. Bonds7

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

methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3617980) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3617980
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Namemethyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC)cc1C
InChIInChI=1S/C26H28N4O4/c1-5-13-34-21-12-11-18(14-16(21)2)23-20(15-30(29-23)19-9-7-6-8-10-19)24-22(25(31)33-4)17(3)27-26(32)28-24/h6-12,14-15,24H,5,13H2,1-4H3,(H2,27,28,32)
InChIKeyNEELYOVHABVRTG-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3617980) is methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC)cc1C.
What is the InChIKey of methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NEELYOVHABVRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-5-13-34-21-12-11-18(14-16(21)2)23-20(15-30(29-23)19-9-7-6-8-10-19)24-22(25(31)33-4)17(3)27-26(32)28-24/h6-12,14-15,24H,5,13H2,1-4H3,(H2,27,28,32).
What are the key properties of methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3617980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).