2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine

C21H20Cl2N6O — CID 177378031

IUPAC2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCN)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H20Cl2N6O/c1-13(21-17(22)10-25-11-18(21)23)30-15-3-5-20-16(8-15)19(27-28-20)4-2-14-9-26-29(12-14)7-6-24/h2-5,8-13H,6-7,24H2,1H3,(H,27,28)/b4-2+/t13-/m1/s1
InChIKeyBWXRVBZSPGHFIP-CXLRFSCWSA-N
MW443.34 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine

2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine (PubChem CID 177378031) has the molecular formula C21H20Cl2N6O and a molecular weight of 443.34 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine
PubChem CID177378031
Molecular FormulaC21H20Cl2N6O
Molecular Weight443.34 g/mol
Exact Mass442.11
IUPAC Name2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCN)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H20Cl2N6O/c1-13(21-17(22)10-25-11-18(21)23)30-15-3-5-20-16(8-15)19(27-28-20)4-2-14-9-26-29(12-14)7-6-24/h2-5,8-13H,6-7,24H2,1H3,(H,27,28)/b4-2+/t13-/m1/s1
InChIKeyBWXRVBZSPGHFIP-CXLRFSCWSA-N
XLogP4.73
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine (CID 177378031) is 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine is C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCN)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine?
The InChIKey is BWXRVBZSPGHFIP-CXLRFSCWSA-N. The full InChI is InChI=1S/C21H20Cl2N6O/c1-13(21-17(22)10-25-11-18(21)23)30-15-3-5-20-16(8-15)19(27-28-20)4-2-14-9-26-29(12-14)7-6-24/h2-5,8-13H,6-7,24H2,1H3,(H,27,28)/b4-2+/t13-/m1/s1.
What are the key properties of 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine?
2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine has a molecular weight of 443.34 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 177378031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).