(2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol

C20H25N3O4 — CID 44577782

IUPAC(2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol
SMILESCOC[C@H](O)[C@@H](OC)[C@@H](OC)c1cnc2cc(-c3ccc(C)cc3)nn2c1
InChIInChI=1S/C20H25N3O4/c1-13-5-7-14(8-6-13)16-9-18-21-10-15(11-23(18)22-16)19(26-3)20(27-4)17(24)12-25-2/h5-11,17,19-20,24H,12H2,1-4H3/t17-,19-,20+/m0/s1
InChIKeyDDPJPTQKNAYCOD-YSIASYRMSA-N
MW371.44 g/mol
LogP2.41
Rot. Bonds8

About (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol

(2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol (PubChem CID 44577782) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol
PubChem CID44577782
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol
SMILESCOC[C@H](O)[C@@H](OC)[C@@H](OC)c1cnc2cc(-c3ccc(C)cc3)nn2c1
InChIInChI=1S/C20H25N3O4/c1-13-5-7-14(8-6-13)16-9-18-21-10-15(11-23(18)22-16)19(26-3)20(27-4)17(24)12-25-2/h5-11,17,19-20,24H,12H2,1-4H3/t17-,19-,20+/m0/s1
InChIKeyDDPJPTQKNAYCOD-YSIASYRMSA-N
XLogP2.41
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol?
The IUPAC name of (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol (CID 44577782) is (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol.
What is the SMILES notation for (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol?
The canonical SMILES for (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol is COC[C@H](O)[C@@H](OC)[C@@H](OC)c1cnc2cc(-c3ccc(C)cc3)nn2c1.
What is the InChIKey of (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol?
The InChIKey is DDPJPTQKNAYCOD-YSIASYRMSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-5-7-14(8-6-13)16-9-18-21-10-15(11-23(18)22-16)19(26-3)20(27-4)17(24)12-25-2/h5-11,17,19-20,24H,12H2,1-4H3/t17-,19-,20+/m0/s1.
What are the key properties of (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol?
(2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol has a molecular weight of 371.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol is sourced from PubChem (CID 44577782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).