(1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol

C20H25N5O4 — CID 144599251

About (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol

(1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol (PubChem CID 144599251) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol.

Molecular Properties

• Compound Name: (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol
• PubChem CID: 144599251
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol
• SMILES: C=C(Nc1cc2[nH]nc(OCCO)c2c(CO)n1)N[C@@H](c1ccccc1)[C@H](C)O
• InChI: InChI=1S/C20H25N5O4/c1-12(28)19(14-6-4-3-5-7-14)22-13(2)21-17-10-15-18(16(11-27)23-17)20(25-24-15)29-9-8-26/h3-7,10,12,19,22,26-28H,2,8-9,11H2,1H3,(H,21,23)(H,24,25)/t12-,19+/m0/s1
• InChIKey: NXYYRDJMWNBNKN-HXPMCKFVSA-N
• XLogP: 1.42
• TPSA: 135.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol?

The IUPAC name of (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol (CID 144599251) is (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol.

What is the SMILES notation for (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol?

The canonical SMILES for (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol is C=C(Nc1cc2[nH]nc(OCCO)c2c(CO)n1)N[C@@H](c1ccccc1)[C@H](C)O.

What is the InChIKey of (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol?

The InChIKey is NXYYRDJMWNBNKN-HXPMCKFVSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12(28)19(14-6-4-3-5-7-14)22-13(2)21-17-10-15-18(16(11-27)23-17)20(25-24-15)29-9-8-26/h3-7,10,12,19,22,26-28H,2,8-9,11H2,1H3,(H,21,23)(H,24,25)/t12-,19+/m0/s1.

What are the key properties of (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol?

(1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol has a molecular weight of 399.45 g/mol, XLogP of 1.42, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[1-[[3-(2-hydroxyethoxy)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]amino]ethenylamino]-1-phenylpropan-2-ol is sourced from PubChem (CID 144599251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).