2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol

C21H16ClFN4O — CID 56597608

IUPAC2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2cncc(-c3ccnc(-c4cc(Cl)ccc4F)c3)c2)cn1
InChIInChI=1S/C21H16ClFN4O/c22-18-1-2-20(23)19(9-18)21-8-14(3-4-25-21)15-7-16(11-24-10-15)17-12-26-27(13-17)5-6-28/h1-4,7-13,28H,5-6H2
InChIKeyWWFSAWFDLDKBCN-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol

2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol (PubChem CID 56597608) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol
PubChem CID56597608
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2cncc(-c3ccnc(-c4cc(Cl)ccc4F)c3)c2)cn1
InChIInChI=1S/C21H16ClFN4O/c22-18-1-2-20(23)19(9-18)21-8-14(3-4-25-21)15-7-16(11-24-10-15)17-12-26-27(13-17)5-6-28/h1-4,7-13,28H,5-6H2
InChIKeyWWFSAWFDLDKBCN-UHFFFAOYSA-N
XLogP4.46
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol (CID 56597608) is 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol is OCCn1cc(-c2cncc(-c3ccnc(-c4cc(Cl)ccc4F)c3)c2)cn1.
What is the InChIKey of 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol?
The InChIKey is WWFSAWFDLDKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c22-18-1-2-20(23)19(9-18)21-8-14(3-4-25-21)15-7-16(11-24-10-15)17-12-26-27(13-17)5-6-28/h1-4,7-13,28H,5-6H2.
What are the key properties of 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol?
2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol has a molecular weight of 394.84 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 56597608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).