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

C25H27N3O2 — CID 70784491

IUPAC3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-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-/m1/s1
InChIKeyJMAUTUHHXVGION-JOCHJYFZSA-N
MW401.51 g/mol
LogP4.96
Rot. Bonds7

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

3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole (PubChem CID 70784491) 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-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
PubChem CID70784491
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-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-/m1/s1
InChIKeyJMAUTUHHXVGION-JOCHJYFZSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole (CID 70784491) is 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-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-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is JMAUTUHHXVGION-JOCHJYFZSA-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-/m1/s1.
What are the key properties of 3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole?
3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-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-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 70784491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).