(4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C26H32ClN7O3Si — CID 67033329

IUPAC(4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4n[nH]c(COCC[Si](C)(C)C)n4)c(Cl)c3)c2n1
InChIInChI=1S/C26H32ClN7O3Si/c1-16(2)21-14-37-26(35)34(21)23-8-9-33-25(30-23)19(13-28-33)17-6-7-18(20(27)12-17)24-29-22(31-32-24)15-36-10-11-38(3,4)5/h6-9,12-13,16,21H,10-11,14-15H2,1-5H3,(H,29,31,32)/t21-/m1/s1
InChIKeyLAHIZGQWCACTHQ-OAQYLSRUSA-N
MW554.13 g/mol
LogP5.67
Rot. Bonds9

About (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 67033329) has the molecular formula C26H32ClN7O3Si and a molecular weight of 554.13 g/mol. Its IUPAC name is (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID67033329
Molecular FormulaC26H32ClN7O3Si
Molecular Weight554.13 g/mol
Exact Mass553.20
IUPAC Name(4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4n[nH]c(COCC[Si](C)(C)C)n4)c(Cl)c3)c2n1
InChIInChI=1S/C26H32ClN7O3Si/c1-16(2)21-14-37-26(35)34(21)23-8-9-33-25(30-23)19(13-28-33)17-6-7-18(20(27)12-17)24-29-22(31-32-24)15-36-10-11-38(3,4)5/h6-9,12-13,16,21H,10-11,14-15H2,1-5H3,(H,29,31,32)/t21-/m1/s1
InChIKeyLAHIZGQWCACTHQ-OAQYLSRUSA-N
XLogP5.67
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.13
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 67033329) is (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4n[nH]c(COCC[Si](C)(C)C)n4)c(Cl)c3)c2n1.
What is the InChIKey of (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is LAHIZGQWCACTHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32ClN7O3Si/c1-16(2)21-14-37-26(35)34(21)23-8-9-33-25(30-23)19(13-28-33)17-6-7-18(20(27)12-17)24-29-22(31-32-24)15-36-10-11-38(3,4)5/h6-9,12-13,16,21H,10-11,14-15H2,1-5H3,(H,29,31,32)/t21-/m1/s1.
What are the key properties of (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 554.13 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[3-[3-chloro-4-[5-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67033329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).