2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol

C16H21ClFN3O — CID 75515240

IUPAC2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol
SMILESCC(NC(CO)c1ccc(Cl)c(F)c1)c1cnn(C(C)C)c1
InChIInChI=1S/C16H21ClFN3O/c1-10(2)21-8-13(7-19-21)11(3)20-16(9-22)12-4-5-14(17)15(18)6-12/h4-8,10-11,16,20,22H,9H2,1-3H3
InChIKeyQBFDUMUFRKKNEA-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol

2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol (PubChem CID 75515240) has the molecular formula C16H21ClFN3O and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol
PubChem CID75515240
Molecular FormulaC16H21ClFN3O
Molecular Weight325.82 g/mol
Exact Mass325.14
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol
SMILESCC(NC(CO)c1ccc(Cl)c(F)c1)c1cnn(C(C)C)c1
InChIInChI=1S/C16H21ClFN3O/c1-10(2)21-8-13(7-19-21)11(3)20-16(9-22)12-4-5-14(17)15(18)6-12/h4-8,10-11,16,20,22H,9H2,1-3H3
InChIKeyQBFDUMUFRKKNEA-UHFFFAOYSA-N
XLogP3.64
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol (CID 75515240) is 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol is CC(NC(CO)c1ccc(Cl)c(F)c1)c1cnn(C(C)C)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol?
The InChIKey is QBFDUMUFRKKNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O/c1-10(2)21-8-13(7-19-21)11(3)20-16(9-22)12-4-5-14(17)15(18)6-12/h4-8,10-11,16,20,22H,9H2,1-3H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol?
2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol has a molecular weight of 325.82 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol is sourced from PubChem (CID 75515240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).