3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole

C25H27N3O2 — CID 70751255

IUPAC3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
SMILESCOC[C@@H]1CCCN1Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C25H27N3O2/c1-29-18-22-11-7-13-27(22)16-21-17-28(15-19-8-3-2-4-9-19)26-25(21)24-14-20-10-5-6-12-23(20)30-24/h2-6,8-10,12,14,17,22H,7,11,13,15-16,18H2,1H3/t22-/m0/s1
InChIKeyJMAUTUHHXVGION-QFIPXVFZSA-N
MW401.51 g/mol
LogP4.96
Rot. Bonds7

About 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole

3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole (PubChem CID 70751255) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
PubChem CID70751255
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
SMILESCOC[C@@H]1CCCN1Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C25H27N3O2/c1-29-18-22-11-7-13-27(22)16-21-17-28(15-19-8-3-2-4-9-19)26-25(21)24-14-20-10-5-6-12-23(20)30-24/h2-6,8-10,12,14,17,22H,7,11,13,15-16,18H2,1H3/t22-/m0/s1
InChIKeyJMAUTUHHXVGION-QFIPXVFZSA-N
XLogP4.96
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole with MolForge

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Related Compounds

3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 70784491
2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
CID 25476967
(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 42095542
1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 42197369
(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42564687
[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 71150761
(1-benzylpyrrolidin-2-yl)methoxy-tert-butyl-dimethylsilane
CID 44631754
[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
CID 53360232
N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 42892462
1-[(3-fluorophenyl)methyl]-2-(methoxymethyl)piperidine
CID 136545800
4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
CID 47610401
(2S)-2-(methoxymethyl)-1-(3-phenoxypropyl)pyrrolidine
CID 141200367

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole (CID 70751255) is 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole is COC[C@@H]1CCCN1Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is JMAUTUHHXVGION-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-29-18-22-11-7-13-27(22)16-21-17-28(15-19-8-3-2-4-9-19)26-25(21)24-14-20-10-5-6-12-23(20)30-24/h2-6,8-10,12,14,17,22H,7,11,13,15-16,18H2,1H3/t22-/m0/s1.
What are the key properties of 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 401.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 70751255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).