(2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol

C23H27N5O2 — CID 143580408

IUPAC(2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol
SMILESCC[C@@H]([C@H](C)O)n1cc(C)c2nc(-c3ccc(-n4cccn4)cc3OC)c(C)nc21
InChIInChI=1S/C23H27N5O2/c1-6-19(16(4)29)27-13-14(2)21-23(27)25-15(3)22(26-21)18-9-8-17(12-20(18)30-5)28-11-7-10-24-28/h7-13,16,19,29H,6H2,1-5H3/t16-,19-/m0/s1
InChIKeyLIWYLGYIFQAKHO-LPHOPBHVSA-N
MW405.50 g/mol
LogP4.24
Rot. Bonds6

About (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol

(2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol (PubChem CID 143580408) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol
PubChem CID143580408
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name(2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol
SMILESCC[C@@H]([C@H](C)O)n1cc(C)c2nc(-c3ccc(-n4cccn4)cc3OC)c(C)nc21
InChIInChI=1S/C23H27N5O2/c1-6-19(16(4)29)27-13-14(2)21-23(27)25-15(3)22(26-21)18-9-8-17(12-20(18)30-5)28-11-7-10-24-28/h7-13,16,19,29H,6H2,1-5H3/t16-,19-/m0/s1
InChIKeyLIWYLGYIFQAKHO-LPHOPBHVSA-N
XLogP4.24
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol?
The IUPAC name of (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol (CID 143580408) is (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol.
What is the SMILES notation for (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol?
The canonical SMILES for (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol is CC[C@@H]([C@H](C)O)n1cc(C)c2nc(-c3ccc(-n4cccn4)cc3OC)c(C)nc21.
What is the InChIKey of (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol?
The InChIKey is LIWYLGYIFQAKHO-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-6-19(16(4)29)27-13-14(2)21-23(27)25-15(3)22(26-21)18-9-8-17(12-20(18)30-5)28-11-7-10-24-28/h7-13,16,19,29H,6H2,1-5H3/t16-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol?
(2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol has a molecular weight of 405.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-(2-methoxy-4-pyrazol-1-ylphenyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentan-2-ol is sourced from PubChem (CID 143580408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).