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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Related Compounds

Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
(3R)-3-cyclopentyl-3-[4-(7-[2-(trimethylsilyl)ethoxy]methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanal
CID 42631347
Ethyl [1-(3-fluoropyridin-2-yl)-1H-pyrazol-5-yl](2-methyl-8-propyl[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)acetate
CID 59646901
3-(Dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66963940
Ethyl 3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964145
Ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964530
(4S)-4-cyclohexyl-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67033268
(S)-4-(4-fluorophenyl)-3-(3-(4-(1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazol-3-yl)phenyl)pyrazolo[1,5-a]pyrimidin-5-yl)oxazolidin-2-one
CID 67034549
4-(4-Fluorophenyl)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 67034550
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294669
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294977
Ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
CID 67494474

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).