5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole

C26H31N3O2 — CID 95831669

IUPAC5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1cccc(OCCc2cc([C@H]3CCN(C/C(C)=C/c4ccccc4)C3)n[nH]2)c1
InChIInChI=1S/C26H31N3O2/c1-20(15-21-7-4-3-5-8-21)18-29-13-11-22(19-29)26-16-23(27-28-26)12-14-31-25-10-6-9-24(17-25)30-2/h3-10,15-17,22H,11-14,18-19H2,1-2H3,(H,27,28)/b20-15+/t22-/m0/s1
InChIKeyBHNMVWAVTHFTAL-QDUHJBTASA-N
MW417.55 g/mol
LogP4.93
Rot. Bonds9

About 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole

5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole (PubChem CID 95831669) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole
PubChem CID95831669
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1cccc(OCCc2cc([C@H]3CCN(C/C(C)=C/c4ccccc4)C3)n[nH]2)c1
InChIInChI=1S/C26H31N3O2/c1-20(15-21-7-4-3-5-8-21)18-29-13-11-22(19-29)26-16-23(27-28-26)12-14-31-25-10-6-9-24(17-25)30-2/h3-10,15-17,22H,11-14,18-19H2,1-2H3,(H,27,28)/b20-15+/t22-/m0/s1
InChIKeyBHNMVWAVTHFTAL-QDUHJBTASA-N
XLogP4.93
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-[5-[2-(3-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]pyrimidine
CID 95831495
5-[2-(4-methoxyphenoxy)ethyl]-3-[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831365
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-(3-fluorophenoxy)ethyl]-3-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-pyrazole
CID 110261272
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469
[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 95831825
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831640
4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
CID 110268467
3-[1-[(7-methoxy-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]-5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazole
CID 110261534
(3R)-1-[(Z)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 86781785
1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
CID 95831704

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole?
The IUPAC name of 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole (CID 95831669) is 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole.
What is the SMILES notation for 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole?
The canonical SMILES for 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole is COc1cccc(OCCc2cc([C@H]3CCN(C/C(C)=C/c4ccccc4)C3)n[nH]2)c1.
What is the InChIKey of 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole?
The InChIKey is BHNMVWAVTHFTAL-QDUHJBTASA-N. The full InChI is InChI=1S/C26H31N3O2/c1-20(15-21-7-4-3-5-8-21)18-29-13-11-22(19-29)26-16-23(27-28-26)12-14-31-25-10-6-9-24(17-25)30-2/h3-10,15-17,22H,11-14,18-19H2,1-2H3,(H,27,28)/b20-15+/t22-/m0/s1.
What are the key properties of 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole?
5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole has a molecular weight of 417.55 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole is sourced from PubChem (CID 95831669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).