(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol

C16H21ClFN3O — CID 97158406

IUPAC(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol
SMILESCC(C)n1cc([C@@H](C)N[C@@H](CO)c2ccc(Cl)c(F)c2)cn1
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/t11-,16+/m1/s1
InChIKeyQBFDUMUFRKKNEA-BZNIZROVSA-N
MW325.82 g/mol
LogP3.64
Rot. Bonds6

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

(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol (PubChem CID 97158406) has the molecular formula C16H21ClFN3O and a molecular weight of 325.82 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol
PubChem CID97158406
Molecular FormulaC16H21ClFN3O
Molecular Weight325.82 g/mol
Exact Mass325.14
IUPAC Name(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol
SMILESCC(C)n1cc([C@@H](C)N[C@@H](CO)c2ccc(Cl)c(F)c2)cn1
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/t11-,16+/m1/s1
InChIKeyQBFDUMUFRKKNEA-BZNIZROVSA-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 (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol?
The IUPAC name of (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol (CID 97158406) is (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol.
What is the SMILES notation for (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol?
The canonical SMILES for (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol is CC(C)n1cc([C@@H](C)N[C@@H](CO)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol?
The InChIKey is QBFDUMUFRKKNEA-BZNIZROVSA-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/t11-,16+/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol?
(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]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 (2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol is sourced from PubChem (CID 97158406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).