[6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C25H32N6O6 — CID 155047637

About [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 155047637) has the molecular formula C25H32N6O6 and a molecular weight of 512.57 g/mol. Its IUPAC name is [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 155047637
• Molecular Formula: C25H32N6O6
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.24
• IUPAC Name: [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: COC(Cc1c(-c2cnn(C(=CC#N)C3CCCC3)c2)ncnc1N(C(=O)O)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C25H32N6O6/c1-25(2,3)37-24(34)31(23(32)33)22-18(12-20(35-4)36-5)21(27-15-28-22)17-13-29-30(14-17)19(10-11-26)16-8-6-7-9-16/h10,13-16,20H,6-9,12H2,1-5H3,(H,32,33)
• InChIKey: WVVOCEOPNIEIKU-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 152.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 155047637) is [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COC(Cc1c(-c2cnn(C(=CC#N)C3CCCC3)c2)ncnc1N(C(=O)O)C(=O)OC(C)(C)C)OC.

What is the InChIKey of [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is WVVOCEOPNIEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O6/c1-25(2,3)37-24(34)31(23(32)33)22-18(12-20(35-4)36-5)21(27-15-28-22)17-13-29-30(14-17)19(10-11-26)16-8-6-7-9-16/h10,13-16,20H,6-9,12H2,1-5H3,(H,32,33).

What are the key properties of [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 512.57 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-(2-cyano-1-cyclopentylethenyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 155047637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).