1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione

C20H21N3O3 — CID 102363804

IUPAC1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione
SMILESCOc1ccc(N2CCC3CC(=O)N(Cc4ccccc4)N3C2=O)cc1
InChIInChI=1S/C20H21N3O3/c1-26-18-9-7-16(8-10-18)21-12-11-17-13-19(24)22(23(17)20(21)25)14-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3
InChIKeyOBHPQXQHCVEMON-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.04
Rot. Bonds4

About 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione

1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione (PubChem CID 102363804) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione.

Molecular Properties

Compound Name1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione
PubChem CID102363804
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione
SMILESCOc1ccc(N2CCC3CC(=O)N(Cc4ccccc4)N3C2=O)cc1
InChIInChI=1S/C20H21N3O3/c1-26-18-9-7-16(8-10-18)21-12-11-17-13-19(24)22(23(17)20(21)25)14-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3
InChIKeyOBHPQXQHCVEMON-UHFFFAOYSA-N
XLogP3.04
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione?
The IUPAC name of 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione (CID 102363804) is 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione.
What is the SMILES notation for 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione?
The canonical SMILES for 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione is COc1ccc(N2CCC3CC(=O)N(Cc4ccccc4)N3C2=O)cc1.
What is the InChIKey of 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione?
The InChIKey is OBHPQXQHCVEMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-26-18-9-7-16(8-10-18)21-12-11-17-13-19(24)22(23(17)20(21)25)14-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3.
What are the key properties of 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione?
1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione has a molecular weight of 351.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione is sourced from PubChem (CID 102363804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).