2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol

C21H18Cl2FN5O2 — CID 134593585

IUPAC2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H18Cl2FN5O2/c1-12(20-16(22)9-25-10-17(20)23)31-14-2-3-19-15(7-14)21(28-27-19)18(24)6-13-8-26-29(11-13)4-5-30/h2-3,6-12,30H,4-5H2,1H3,(H,27,28)/b18-6-
InChIKeyZSQMVHIWMLKNGW-FXBPXSCXSA-N
MW462.31 g/mol
LogP5.06
Rot. Bonds7

About 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol

2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol (PubChem CID 134593585) has the molecular formula C21H18Cl2FN5O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol
PubChem CID134593585
Molecular FormulaC21H18Cl2FN5O2
Molecular Weight462.31 g/mol
Exact Mass461.08
IUPAC Name2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H18Cl2FN5O2/c1-12(20-16(22)9-25-10-17(20)23)31-14-2-3-19-15(7-14)21(28-27-19)18(24)6-13-8-26-29(11-13)4-5-30/h2-3,6-12,30H,4-5H2,1H3,(H,27,28)/b18-6-
InChIKeyZSQMVHIWMLKNGW-FXBPXSCXSA-N
XLogP5.06
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.31
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol (CID 134593585) is 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol is CC(Oc1ccc2[nH]nc(/C(F)=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol?
The InChIKey is ZSQMVHIWMLKNGW-FXBPXSCXSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O2/c1-12(20-16(22)9-25-10-17(20)23)31-14-2-3-19-15(7-14)21(28-27-19)18(24)6-13-8-26-29(11-13)4-5-30/h2-3,6-12,30H,4-5H2,1H3,(H,27,28)/b18-6-.
What are the key properties of 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol?
2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol has a molecular weight of 462.31 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 134593585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).