[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone

C17H20F2N4O2 — CID 95871301

IUPAC[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1
InChIInChI=1S/C17H20F2N4O2/c18-14-2-1-12(9-15(14)19)10-22-6-7-23(11-13(22)4-8-24)17(25)16-3-5-20-21-16/h1-3,5,9,13,24H,4,6-8,10-11H2,(H,20,21)/t13-/m1/s1
InChIKeyXTQCHGKKHMZDEF-CYBMUJFWSA-N
MW350.37 g/mol
LogP1.40
Rot. Bonds5

About [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone

[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 95871301) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID95871301
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1
InChIInChI=1S/C17H20F2N4O2/c18-14-2-1-12(9-15(14)19)10-22-6-7-23(11-13(22)4-8-24)17(25)16-3-5-20-21-16/h1-3,5,9,13,24H,4,6-8,10-11H2,(H,20,21)/t13-/m1/s1
InChIKeyXTQCHGKKHMZDEF-CYBMUJFWSA-N
XLogP1.40
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 95888894
(6-amino-3-pyridinyl)-[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 95867547
2-[1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
CID 45224474
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622355
2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51636669
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45217777
2-[1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 2996996
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
2-[1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45208876
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)piperazin-2-yl]ethanol
CID 95897732
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 95871301) is [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1.
What is the InChIKey of [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is XTQCHGKKHMZDEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c18-14-2-1-12(9-15(14)19)10-22-6-7-23(11-13(22)4-8-24)17(25)16-3-5-20-21-16/h1-3,5,9,13,24H,4,6-8,10-11H2,(H,20,21)/t13-/m1/s1.
What are the key properties of [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 350.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 95871301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).