(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

C20H28FN3O — CID 29257242

IUPAC(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1ccc(CN2CCC[C@H](c3[nH]ncc3CC(C)C)C2)c(F)c1
InChIInChI=1S/C20H28FN3O/c1-14(2)9-17-11-22-23-20(17)16-5-4-8-24(13-16)12-15-6-7-18(25-3)10-19(15)21/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyZKQVNEURHANVFR-INIZCTEOSA-N
MW345.46 g/mol
LogP4.14
Rot. Bonds6

About (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 29257242) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
PubChem CID29257242
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1ccc(CN2CCC[C@H](c3[nH]ncc3CC(C)C)C2)c(F)c1
InChIInChI=1S/C20H28FN3O/c1-14(2)9-17-11-22-23-20(17)16-5-4-8-24(13-16)12-15-6-7-18(25-3)10-19(15)21/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyZKQVNEURHANVFR-INIZCTEOSA-N
XLogP4.14
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
CID 45223704
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479392
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 45240609
1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
CID 45219683
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(1H-pyrazol-5-ylmethyl)piperidine
CID 126466148
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42275447
1-(2-methylbutyl)-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
CID 45225311
1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943
(3S)-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(2R)-2-phenylpropyl]piperidine
CID 98575835
2-[[(3R)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methoxyphenol
CID 42482527

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine (CID 29257242) is (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine is COc1ccc(CN2CCC[C@H](c3[nH]ncc3CC(C)C)C2)c(F)c1.
What is the InChIKey of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is ZKQVNEURHANVFR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-14(2)9-17-11-22-23-20(17)16-5-4-8-24(13-16)12-15-6-7-18(25-3)10-19(15)21/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine?
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 345.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 29257242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).