(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

C25H24N4O2 — CID 42564687

IUPAC(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESC[C@@H](c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C25H24N4O2/c1-18(22-12-13-30-27-22)28(2)16-21-17-29(15-19-8-4-3-5-9-19)26-25(21)24-14-20-10-6-7-11-23(20)31-24/h3-14,17-18H,15-16H2,1-2H3/t18-/m0/s1
InChIKeyKFENEJSDIYTKHE-SFHVURJKSA-N
MW412.49 g/mol
LogP5.53
Rot. Bonds7

About (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (PubChem CID 42564687) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
PubChem CID42564687
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESC[C@@H](c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C25H24N4O2/c1-18(22-12-13-30-27-22)28(2)16-21-17-29(15-19-8-4-3-5-9-19)26-25(21)24-14-20-10-6-7-11-23(20)31-24/h3-14,17-18H,15-16H2,1-2H3/t18-/m0/s1
InChIKeyKFENEJSDIYTKHE-SFHVURJKSA-N
XLogP5.53
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 42095542
1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 42197369
2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
CID 25476967
3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 70784491
3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 70751255
(1S)-N-methyl-N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-(1,2-oxazol-3-yl)ethanamine
CID 42194996
(1R)-N-methyl-N-[[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl]-1-(1,2-oxazol-3-yl)ethanamine
CID 42244928
(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42526060
(1R)-N-methyl-1-(1,2-oxazol-3-yl)-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 95728045
N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 77087376
(2R)-1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]propan-2-ol
CID 94801143
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 77093245

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The IUPAC name of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (CID 42564687) is (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is C[C@@H](c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The InChIKey is KFENEJSDIYTKHE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18(22-12-13-30-27-22)28(2)16-21-17-29(15-19-8-4-3-5-9-19)26-25(21)24-14-20-10-6-7-11-23(20)31-24/h3-14,17-18H,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine has a molecular weight of 412.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is sourced from PubChem (CID 42564687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).