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

C18H22F2N4O2 — CID 95888894

IUPAC[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)n[nH]1
InChIInChI=1S/C18H22F2N4O2/c1-12-8-17(22-21-12)18(26)24-6-5-23(14(11-24)4-7-25)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,25H,4-7,10-11H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyXOWZKMPXSBUTJR-AWEZNQCLSA-N
MW364.40 g/mol
LogP1.71
Rot. Bonds5

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

[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 95888894) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID95888894
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)n[nH]1
InChIInChI=1S/C18H22F2N4O2/c1-12-8-17(22-21-12)18(26)24-6-5-23(14(11-24)4-7-25)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,25H,4-7,10-11H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyXOWZKMPXSBUTJR-AWEZNQCLSA-N
XLogP1.71
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95871301
(6-amino-3-pyridinyl)-[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 95867547
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622355
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45217777
2-[1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
CID 45224474
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
[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95872393
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-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 95888894) is [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)n[nH]1.
What is the InChIKey of [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is XOWZKMPXSBUTJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-12-8-17(22-21-12)18(26)24-6-5-23(14(11-24)4-7-25)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,25H,4-7,10-11H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 364.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 95888894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).