(2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol

C22H25N5O3 — CID 73054517

IUPAC(2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol
SMILESCOc1cc(CCc2cnc3[nH]c(-c4cnn(C[C@H](C)O)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C22H25N5O3/c1-14(28)12-27-13-16(10-24-27)20-9-21-22(26-20)23-11-17(25-21)5-4-15-6-18(29-2)8-19(7-15)30-3/h6-11,13-14,28H,4-5,12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyGTBWANULEREQOW-AWEZNQCLSA-N
MW407.47 g/mol
LogP3.00
Rot. Bonds8

About (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 73054517) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol
PubChem CID73054517
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name(2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol
SMILESCOc1cc(CCc2cnc3[nH]c(-c4cnn(C[C@H](C)O)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C22H25N5O3/c1-14(28)12-27-13-16(10-24-27)20-9-21-22(26-20)23-11-17(25-21)5-4-15-6-18(29-2)8-19(7-15)30-3/h6-11,13-14,28H,4-5,12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyGTBWANULEREQOW-AWEZNQCLSA-N
XLogP3.00
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol (CID 73054517) is (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol is COc1cc(CCc2cnc3[nH]c(-c4cnn(C[C@H](C)O)c4)cc3n2)cc(OC)c1.
What is the InChIKey of (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol?
The InChIKey is GTBWANULEREQOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14(28)12-27-13-16(10-24-27)20-9-21-22(26-20)23-11-17(25-21)5-4-15-6-18(29-2)8-19(7-15)30-3/h6-11,13-14,28H,4-5,12H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol?
(2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 407.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 73054517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).