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

C21H21N7O2 — CID 67034194

IUPAC(4S)-3-[3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1nc(-c2ccc(-c3cnn4ccc(N5C(=O)OC[C@@H]5C(C)C)nc34)cc2)n[nH]1
InChIInChI=1S/C21H21N7O2/c1-12(2)17-11-30-21(29)28(17)18-8-9-27-20(24-18)16(10-22-27)14-4-6-15(7-5-14)19-23-13(3)25-26-19/h4-10,12,17H,11H2,1-3H3,(H,23,25,26)/t17-/m1/s1
InChIKeyBGSUWKCDGIKBKL-QGZVFWFLSA-N
MW403.45 g/mol
LogP3.47
Rot. Bonds4

About (4S)-3-[3-[4-(5-methyl-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-[4-(5-methyl-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 67034194) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (4S)-3-[3-[4-(5-methyl-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-[4-(5-methyl-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 CID67034194
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(4S)-3-[3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1nc(-c2ccc(-c3cnn4ccc(N5C(=O)OC[C@@H]5C(C)C)nc34)cc2)n[nH]1
InChIInChI=1S/C21H21N7O2/c1-12(2)17-11-30-21(29)28(17)18-8-9-27-20(24-18)16(10-22-27)14-4-6-15(7-5-14)19-23-13(3)25-26-19/h4-10,12,17H,11H2,1-3H3,(H,23,25,26)/t17-/m1/s1
InChIKeyBGSUWKCDGIKBKL-QGZVFWFLSA-N
XLogP3.47
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[3-[4-(5-methyl-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-[4-(5-methyl-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 67034194) is (4S)-3-[3-[4-(5-methyl-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-[4-(5-methyl-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-[4-(5-methyl-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 Cc1nc(-c2ccc(-c3cnn4ccc(N5C(=O)OC[C@@H]5C(C)C)nc34)cc2)n[nH]1.
What is the InChIKey of (4S)-3-[3-[4-(5-methyl-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 BGSUWKCDGIKBKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-12(2)17-11-30-21(29)28(17)18-8-9-27-20(24-18)16(10-22-27)14-4-6-15(7-5-14)19-23-13(3)25-26-19/h4-10,12,17H,11H2,1-3H3,(H,23,25,26)/t17-/m1/s1.
What are the key properties of (4S)-3-[3-[4-(5-methyl-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-[4-(5-methyl-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 403.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[3-[4-(5-methyl-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 67034194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).