ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

C37H56N6O4Si2 — CID 66733471

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C37H56N6O4Si2/c1-8-47-36(44)22-29-14-16-30(17-15-29)34-23-35(41(27-45-18-20-48(2,3)4)28-46-19-21-49(5,6)7)43-37(40-34)33(25-39-43)31-24-38-42(26-31)32-12-10-9-11-13-32/h9-13,23-26,29-30H,8,14-22,27-28H2,1-7H3
InChIKeyFDUWRMRSDNJBSS-UHFFFAOYSA-N
MW705.07 g/mol
LogP8.24
Rot. Bonds17

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (PubChem CID 66733471) has the molecular formula C37H56N6O4Si2 and a molecular weight of 705.07 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
PubChem CID66733471
Molecular FormulaC37H56N6O4Si2
Molecular Weight705.07 g/mol
Exact Mass704.39
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C37H56N6O4Si2/c1-8-47-36(44)22-29-14-16-30(17-15-29)34-23-35(41(27-45-18-20-48(2,3)4)28-46-19-21-49(5,6)7)43-37(40-34)33(25-39-43)31-24-38-42(26-31)32-12-10-9-11-13-32/h9-13,23-26,29-30H,8,14-22,27-28H2,1-7H3
InChIKeyFDUWRMRSDNJBSS-UHFFFAOYSA-N
XLogP8.24
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.07
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (CID 66733471) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The InChIKey is FDUWRMRSDNJBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N6O4Si2/c1-8-47-36(44)22-29-14-16-30(17-15-29)34-23-35(41(27-45-18-20-48(2,3)4)28-46-19-21-49(5,6)7)43-37(40-34)33(25-39-43)31-24-38-42(26-31)32-12-10-9-11-13-32/h9-13,23-26,29-30H,8,14-22,27-28H2,1-7H3.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate has a molecular weight of 705.07 g/mol, XLogP of 8.24, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 66733471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).