2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol

C21H31FN4O2 — CID 30723070

IUPAC2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc(C(C)C)n[nH]3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C21H31FN4O2/c1-15(2)21-10-17(23-24-21)13-25-7-8-26(18(14-25)6-9-27)12-16-4-5-19(28-3)11-20(16)22/h4-5,10-11,15,18,27H,6-9,12-14H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyTXWXHOQTGWBSGJ-SFHVURJKSA-N
MW390.50 g/mol
LogP2.75
Rot. Bonds8

About 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 30723070) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol
PubChem CID30723070
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc(C(C)C)n[nH]3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C21H31FN4O2/c1-15(2)21-10-17(23-24-21)13-25-7-8-26(18(14-25)6-9-27)12-16-4-5-19(28-3)11-20(16)22/h4-5,10-11,15,18,27H,6-9,12-14H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyTXWXHOQTGWBSGJ-SFHVURJKSA-N
XLogP2.75
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol (CID 30723070) is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cc(C(C)C)n[nH]3)C[C@@H]2CCO)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is TXWXHOQTGWBSGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-15(2)21-10-17(23-24-21)13-25-7-8-26(18(14-25)6-9-27)12-16-4-5-19(28-3)11-20(16)22/h4-5,10-11,15,18,27H,6-9,12-14H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 390.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 30723070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).