sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide

C63H75N18NaO5 — CID 162077384

About sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide

sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide (PubChem CID 162077384) has the molecular formula C63H75N18NaO5 and a molecular weight of 1199.48 g/mol. Its IUPAC name is sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide.

Molecular Properties

• Compound Name: sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide
• PubChem CID: 162077384
• Molecular Formula: C63H75N18NaO5
• Molecular Weight: 1199.48 g/mol
• Exact Mass: 1198.68
• IUPAC Name: sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide
• SMILES: [2H]C1([2H])CCC([2H])([2H])C1C(C[N+]#[C-])n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3[nH]ccc23)cn1.[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.[Na+].[OH-]
• InChI: InChI=1S/2C23H28N6O2.C17H18N6.Na.H2O/c2*1-23(2,3)22(30)31-15-28-10-9-18-20(25-14-26-21(18)28)17-11-27-29(13-17)19(12-24-4)16-7-5-6-8-16;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h2*9-11,13-14,16,19H,5-8,12,15H2,1-3H3;6-8,10-12,15H,2-5,9H2,(H,19,20,21);;1H2/q;;;+1;/p-1/t19-;;15-;;/m1.1../s1/i2*7D2,8D2;4D2,5D2
• InChIKey: ZBWPJTRWMYCOCD-MSODZZGRSA-M
• XLogP: 9.28
• TPSA: 252.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.48
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide?

The IUPAC name of sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide (CID 162077384) is sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide.

What is the SMILES notation for sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide?

The canonical SMILES for sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide is [2H]C1([2H])CCC([2H])([2H])C1C(C[N+]#[C-])n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3[nH]ccc23)cn1.[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.[Na+].[OH-].

What is the InChIKey of sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide?

The InChIKey is ZBWPJTRWMYCOCD-MSODZZGRSA-M. The full InChI is InChI=1S/2C23H28N6O2.C17H18N6.Na.H2O/c2*1-23(2,3)22(30)31-15-28-10-9-18-20(25-14-26-21(18)28)17-11-27-29(13-17)19(12-24-4)16-7-5-6-8-16;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h2*9-11,13-14,16,19H,5-8,12,15H2,1-3H3;6-8,10-12,15H,2-5,9H2,(H,19,20,21);;1H2/q;;;+1;/p-1/t19-;;15-;;/m1.1../s1/i2*7D2,8D2;4D2,5D2;;.

What are the key properties of sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide?

sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide has a molecular weight of 1199.48 g/mol, XLogP of 9.28, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide is sourced from PubChem (CID 162077384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).