(1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol

C16H13ClFN3O — CID 124617810

IUPAC(1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol
SMILESO[C@H](Cn1nccc1-c1cccnc1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFN3O/c17-14-8-12(18)3-4-13(14)16(22)10-21-15(5-7-20-21)11-2-1-6-19-9-11/h1-9,16,22H,10H2/t16-/m1/s1
InChIKeyIOBQXQINOOUHMZ-MRXNPFEDSA-N
MW317.75 g/mol
LogP3.47
Rot. Bonds4

About (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol

(1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol (PubChem CID 124617810) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol
PubChem CID124617810
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name(1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol
SMILESO[C@H](Cn1nccc1-c1cccnc1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFN3O/c17-14-8-12(18)3-4-13(14)16(22)10-21-15(5-7-20-21)11-2-1-6-19-9-11/h1-9,16,22H,10H2/t16-/m1/s1
InChIKeyIOBQXQINOOUHMZ-MRXNPFEDSA-N
XLogP3.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-fluorophenyl)-pyridin-3-ylmethanol
CID 62945841
4-phenyl-1-(5-pyridin-3-ylpyrazol-1-yl)butan-2-ol
CID 86815175
1-(3-chlorophenyl)-2-(5-pyridin-4-ylpyrazol-1-yl)ethanol
CID 75389470
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(5-pyridin-3-ylpyrazol-1-yl)propan-2-ol
CID 124588614
1-(4-chlorophenyl)-2-(5-pyridin-4-ylpyrazol-1-yl)ethanol
CID 109411946
1-(2-chloro-4-fluorophenyl)-3-pyridin-3-ylpropan-2-ol
CID 62608464
1-(2-chloro-4-fluorophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60913072
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-pyridin-3-ylethanamine
CID 43768143
(2-chloro-4-fluorophenyl)-(2-phenylpyrazol-3-yl)methanol
CID 107330323
(R)-(2-chloro-4-fluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methanol
CID 99644922
1-(3,5-dimethylphenyl)-2-(5-pyridin-4-ylpyrazol-1-yl)ethanol
CID 109411937
2-(4-chloro-5-methylpyrazol-1-yl)-1-(2-chlorophenyl)ethanol
CID 109411972

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol?
The IUPAC name of (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol (CID 124617810) is (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol?
The canonical SMILES for (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol is O[C@H](Cn1nccc1-c1cccnc1)c1ccc(F)cc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol?
The InChIKey is IOBQXQINOOUHMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-14-8-12(18)3-4-13(14)16(22)10-21-15(5-7-20-21)11-2-1-6-19-9-11/h1-9,16,22H,10H2/t16-/m1/s1.
What are the key properties of (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol?
(1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol has a molecular weight of 317.75 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-4-fluorophenyl)-2-(5-pyridin-3-ylpyrazol-1-yl)ethanol is sourced from PubChem (CID 124617810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).