4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

C37H56N6O6Si2 — CID 66583731

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C37H56N6O6Si2/c1-46-17-18-49-37(36(44)45)15-13-29(14-16-37)33-23-34(41(27-47-19-21-50(2,3)4)28-48-20-22-51(5,6)7)43-35(40-33)32(25-39-43)30-24-38-42(26-30)31-11-9-8-10-12-31/h8-12,23-26,29H,13-22,27-28H2,1-7H3,(H,44,45)
InChIKeyLGIYYCQRPQQODI-UHFFFAOYSA-N
MW737.06 g/mol
LogP7.16
Rot. Bonds19

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 66583731) has the molecular formula C37H56N6O6Si2 and a molecular weight of 737.06 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
PubChem CID66583731
Molecular FormulaC37H56N6O6Si2
Molecular Weight737.06 g/mol
Exact Mass736.38
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C37H56N6O6Si2/c1-46-17-18-49-37(36(44)45)15-13-29(14-16-37)33-23-34(41(27-47-19-21-50(2,3)4)28-48-20-22-51(5,6)7)43-35(40-33)32(25-39-43)30-24-38-42(26-30)31-11-9-8-10-12-31/h8-12,23-26,29H,13-22,27-28H2,1-7H3,(H,44,45)
InChIKeyLGIYYCQRPQQODI-UHFFFAOYSA-N
XLogP7.16
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.06
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (CID 66583731) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is COCCOC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is LGIYYCQRPQQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N6O6Si2/c1-46-17-18-49-37(36(44)45)15-13-29(14-16-37)33-23-34(41(27-47-19-21-50(2,3)4)28-48-20-22-51(5,6)7)43-35(40-33)32(25-39-43)30-24-38-42(26-30)31-11-9-8-10-12-31/h8-12,23-26,29H,13-22,27-28H2,1-7H3,(H,44,45).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 737.06 g/mol, XLogP of 7.16, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66583731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).