N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine

C22H26FN5O — CID 74812652

IUPACN-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine
SMILESCOc1ccc(C2NNCC2CNC(Cn2ccnc2)c2ccccc2)c(F)c1
InChIInChI=1S/C22H26FN5O/c1-29-18-7-8-19(20(23)11-18)22-17(13-26-27-22)12-25-21(14-28-10-9-24-15-28)16-5-3-2-4-6-16/h2-11,15,17,21-22,25-27H,12-14H2,1H3
InChIKeyZJMJIMWAXCMRTC-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.83
Rot. Bonds8

About N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine

N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine (PubChem CID 74812652) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine.

Molecular Properties

Compound NameN-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine
PubChem CID74812652
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC NameN-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine
SMILESCOc1ccc(C2NNCC2CNC(Cn2ccnc2)c2ccccc2)c(F)c1
InChIInChI=1S/C22H26FN5O/c1-29-18-7-8-19(20(23)11-18)22-17(13-26-27-22)12-25-21(14-28-10-9-24-15-28)16-5-3-2-4-6-16/h2-11,15,17,21-22,25-27H,12-14H2,1H3
InChIKeyZJMJIMWAXCMRTC-UHFFFAOYSA-N
XLogP2.83
TPSA63.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine?
The IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine (CID 74812652) is N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine.
What is the SMILES notation for N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine?
The canonical SMILES for N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine is COc1ccc(C2NNCC2CNC(Cn2ccnc2)c2ccccc2)c(F)c1.
What is the InChIKey of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine?
The InChIKey is ZJMJIMWAXCMRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-29-18-7-8-19(20(23)11-18)22-17(13-26-27-22)12-25-21(14-28-10-9-24-15-28)16-5-3-2-4-6-16/h2-11,15,17,21-22,25-27H,12-14H2,1H3.
What are the key properties of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine?
N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine has a molecular weight of 395.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-2-imidazol-1-yl-1-phenylethanamine is sourced from PubChem (CID 74812652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).