(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine

C17H23N3O2 — CID 126655537

IUPAC(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
SMILESCO[C@H]1CN(c2ccn(Cc3ccccc3)n2)CC[C@H]1OC
InChIInChI=1S/C17H23N3O2/c1-21-15-8-10-19(13-16(15)22-2)17-9-11-20(18-17)12-14-6-4-3-5-7-14/h3-7,9,11,15-16H,8,10,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyUIPTXHFFTGRFOE-CVEARBPZSA-N
MW301.39 g/mol
LogP2.17
Rot. Bonds5

About (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine

(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine (PubChem CID 126655537) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine.

Molecular Properties

Compound Name(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
PubChem CID126655537
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
SMILESCO[C@H]1CN(c2ccn(Cc3ccccc3)n2)CC[C@H]1OC
InChIInChI=1S/C17H23N3O2/c1-21-15-8-10-19(13-16(15)22-2)17-9-11-20(18-17)12-14-6-4-3-5-7-14/h3-7,9,11,15-16H,8,10,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyUIPTXHFFTGRFOE-CVEARBPZSA-N
XLogP2.17
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate
CID 145270847
1-benzyl-3-(2,5-dihydropyrrol-1-yl)pyrazole
CID 126655401
4-(1-benzylpyrazol-3-yl)morpholine
CID 126655269
1-(1-benzylpyrazol-3-yl)piperazine
CID 126655369
(3R,4S)-4-amino-1-(1-benzylpyrazol-3-yl)pyrrolidin-3-ol
CID 126678711
1-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-N,N-dimethylpiperidin-4-amine
CID 141188332
6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 145270813
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205
1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
CID 126655465
tert-butyl N-[(4R)-1-(1-benzylpyrazol-3-yl)-4-hydroxypyrrolidin-3-yl]carbamate
CID 126672095
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine
CID 140566210

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine?
The IUPAC name of (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine (CID 126655537) is (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine.
What is the SMILES notation for (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine?
The canonical SMILES for (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine is CO[C@H]1CN(c2ccn(Cc3ccccc3)n2)CC[C@H]1OC.
What is the InChIKey of (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine?
The InChIKey is UIPTXHFFTGRFOE-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-21-15-8-10-19(13-16(15)22-2)17-9-11-20(18-17)12-14-6-4-3-5-7-14/h3-7,9,11,15-16H,8,10,12-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine?
(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine has a molecular weight of 301.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine is sourced from PubChem (CID 126655537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).