3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole

C26H29N3O4 — CID 110261534

IUPAC3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole
SMILESCOc1ccc(OCCc2cc(C3CCN(Cc4cc5cccc(OC)c5o4)C3)n[nH]2)cc1
InChIInChI=1S/C26H29N3O4/c1-30-21-6-8-22(9-7-21)32-13-11-20-15-24(28-27-20)19-10-12-29(16-19)17-23-14-18-4-3-5-25(31-2)26(18)33-23/h3-9,14-15,19H,10-13,16-17H2,1-2H3,(H,27,28)
InChIKeyIUMVLNXDDYGDBR-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.78
Rot. Bonds9

About 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole

3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole (PubChem CID 110261534) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole.

Molecular Properties

Compound Name3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole
PubChem CID110261534
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole
SMILESCOc1ccc(OCCc2cc(C3CCN(Cc4cc5cccc(OC)c5o4)C3)n[nH]2)cc1
InChIInChI=1S/C26H29N3O4/c1-30-21-6-8-22(9-7-21)32-13-11-20-15-24(28-27-20)19-10-12-29(16-19)17-23-14-18-4-3-5-25(31-2)26(18)33-23/h3-9,14-15,19H,10-13,16-17H2,1-2H3,(H,27,28)
InChIKeyIUMVLNXDDYGDBR-UHFFFAOYSA-N
XLogP4.78
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-methoxyphenoxy)ethyl]-3-[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831365
2-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251538
3-[[(3S)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 95831851
5-[2-(4-chlorophenoxy)ethyl]-3-[1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 110261448
2-[(3R)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]pyrimidine
CID 95831495
2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine
CID 110261352
2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 95831514
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831669
3-[(3R)-1-propylpyrrolidin-3-yl]-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazole
CID 95831308
1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
CID 95831704
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole?
The IUPAC name of 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole (CID 110261534) is 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole.
What is the SMILES notation for 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole?
The canonical SMILES for 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole is COc1ccc(OCCc2cc(C3CCN(Cc4cc5cccc(OC)c5o4)C3)n[nH]2)cc1.
What is the InChIKey of 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole?
The InChIKey is IUMVLNXDDYGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-30-21-6-8-22(9-7-21)32-13-11-20-15-24(28-27-20)19-10-12-29(16-19)17-23-14-18-4-3-5-25(31-2)26(18)33-23/h3-9,14-15,19H,10-13,16-17H2,1-2H3,(H,27,28).
What are the key properties of 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole?
3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole has a molecular weight of 447.54 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole is sourced from PubChem (CID 110261534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).