(E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride

C11H17Cl3N4 — CID 178024066

IUPAC(E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride
SMILESC[C@H](N)C/C=C/c1cnc2[nH]ncc2c1.Cl.Cl.Cl
InChIInChI=1S/C11H14N4.3ClH/c1-8(12)3-2-4-9-5-10-7-14-15-11(10)13-6-9;;;/h2,4-8H,3,12H2,1H3,(H,13,14,15);3*1H/b4-2+;;;/t8-;;;/m0.../s1
InChIKeyZERAFAGIZYCBEO-ABBUZGJFSA-N
MW311.64 g/mol
LogP2.97
Rot. Bonds3

About (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride

(E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride (PubChem CID 178024066) has the molecular formula C11H17Cl3N4 and a molecular weight of 311.64 g/mol. Its IUPAC name is (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride.

Molecular Properties

Compound Name(E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride
PubChem CID178024066
Molecular FormulaC11H17Cl3N4
Molecular Weight311.64 g/mol
Exact Mass310.05
IUPAC Name(E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride
SMILESC[C@H](N)C/C=C/c1cnc2[nH]ncc2c1.Cl.Cl.Cl
InChIInChI=1S/C11H14N4.3ClH/c1-8(12)3-2-4-9-5-10-7-14-15-11(10)13-6-9;;;/h2,4-8H,3,12H2,1H3,(H,13,14,15);3*1H/b4-2+;;;/t8-;;;/m0.../s1
InChIKeyZERAFAGIZYCBEO-ABBUZGJFSA-N
XLogP2.97
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride?
The IUPAC name of (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride (CID 178024066) is (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride.
What is the SMILES notation for (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride?
The canonical SMILES for (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride is C[C@H](N)C/C=C/c1cnc2[nH]ncc2c1.Cl.Cl.Cl.
What is the InChIKey of (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride?
The InChIKey is ZERAFAGIZYCBEO-ABBUZGJFSA-N. The full InChI is InChI=1S/C11H14N4.3ClH/c1-8(12)3-2-4-9-5-10-7-14-15-11(10)13-6-9;;;/h2,4-8H,3,12H2,1H3,(H,13,14,15);3*1H/b4-2+;;;/t8-;;;/m0.../s1.
What are the key properties of (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride?
(E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride has a molecular weight of 311.64 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-(1H-pyrazolo[5,4-b]pyridin-5-yl)pent-4-en-2-amine;trihydrochloride is sourced from PubChem (CID 178024066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).