3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide

C24H30N4O2 — CID 147527241

IUPAC3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide
SMILESCCCCN(C)Cc1[nH]ncc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C24H30N4O2/c1-5-6-14-28(4)17-23-22(16-25-26-23)18-10-12-20(13-11-18)30-21-9-7-8-19(15-21)24(29)27(2)3/h7-13,15-16H,5-6,14,17H2,1-4H3,(H,25,26)
InChIKeyFMIIZIIZCGTKLS-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.80
Rot. Bonds9

About 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide

3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 147527241) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide
PubChem CID147527241
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide
SMILESCCCCN(C)Cc1[nH]ncc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C24H30N4O2/c1-5-6-14-28(4)17-23-22(16-25-26-23)18-10-12-20(13-11-18)30-21-9-7-8-19(15-21)24(29)27(2)3/h7-13,15-16H,5-6,14,17H2,1-4H3,(H,25,26)
InChIKeyFMIIZIIZCGTKLS-UHFFFAOYSA-N
XLogP4.80
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide (CID 147527241) is 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide is CCCCN(C)Cc1[nH]ncc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1.
What is the InChIKey of 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide?
The InChIKey is FMIIZIIZCGTKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-5-6-14-28(4)17-23-22(16-25-26-23)18-10-12-20(13-11-18)30-21-9-7-8-19(15-21)24(29)27(2)3/h7-13,15-16H,5-6,14,17H2,1-4H3,(H,25,26).
What are the key properties of 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide?
3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 406.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 147527241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).