N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine

C27H26N6O — CID 52948946

IUPACN,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc(-c4ccn[nH]4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C27H26N6O/c1-33(2)17-18-34-23-9-7-22(8-10-23)27-30-25(26(31-27)21-11-14-28-15-12-21)20-5-3-19(4-6-20)24-13-16-29-32-24/h3-16H,17-18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyZBZMAQIIJNNGCG-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.14
Rot. Bonds8

About N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine (PubChem CID 52948946) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine
PubChem CID52948946
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc(-c4ccn[nH]4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C27H26N6O/c1-33(2)17-18-34-23-9-7-22(8-10-23)27-30-25(26(31-27)21-11-14-28-15-12-21)20-5-3-19(4-6-20)24-13-16-29-32-24/h3-16H,17-18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyZBZMAQIIJNNGCG-UHFFFAOYSA-N
XLogP5.14
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine (CID 52948946) is N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine is CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4ccn[nH]4)cc3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
The InChIKey is ZBZMAQIIJNNGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-33(2)17-18-34-23-9-7-22(8-10-23)27-30-25(26(31-27)21-11-14-28-15-12-21)20-5-3-19(4-6-20)24-13-16-29-32-24/h3-16H,17-18H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine has a molecular weight of 450.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[4-[4-(1H-pyrazol-5-yl)phenyl]-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine is sourced from PubChem (CID 52948946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).