benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate

C25H28N6O4 — CID 137049144

About benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate

benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 137049144) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 137049144
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1c(C(=O)N2CCN(C(=O)OCc3ccccc3)C(C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
• InChI: InChI=1S/C25H28N6O4/c1-16-14-29(11-12-30(16)25(34)35-15-18-7-4-3-5-8-18)23(33)20-13-26-31(17(20)2)24-27-21-10-6-9-19(21)22(32)28-24/h3-5,7-8,13,16H,6,9-12,14-15H2,1-2H3,(H,27,28,32)
• InChIKey: QNGJZIMSLPLXQT-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate (CID 137049144) is benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OCc3ccccc3)C(C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.

What is the InChIKey of benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is QNGJZIMSLPLXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-16-14-29(11-12-30(16)25(34)35-15-18-7-4-3-5-8-18)23(33)20-13-26-31(17(20)2)24-27-21-10-6-9-19(21)22(32)28-24/h3-5,7-8,13,16H,6,9-12,14-15H2,1-2H3,(H,27,28,32).

What are the key properties of benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?

benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 137049144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).