N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

C23H29N3O2 — CID 42196270

IUPACN-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(OC)cc1OC
InChIInChI=1S/C23H29N3O2/c1-4-5-13-26(16-18-9-7-6-8-10-18)17-19-15-24-25-23(19)21-12-11-20(27-2)14-22(21)28-3/h6-12,14-15H,4-5,13,16-17H2,1-3H3,(H,24,25)
InChIKeyGKYOHYBKRHPFGU-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.90
Rot. Bonds10

About N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 42196270) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID42196270
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(OC)cc1OC
InChIInChI=1S/C23H29N3O2/c1-4-5-13-26(16-18-9-7-6-8-10-18)17-19-15-24-25-23(19)21-12-11-20(27-2)14-22(21)28-3/h6-12,14-15H,4-5,13,16-17H2,1-3H3,(H,24,25)
InChIKeyGKYOHYBKRHPFGU-UHFFFAOYSA-N
XLogP4.90
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 42196270) is N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is CCCCN(Cc1ccccc1)Cc1cn[nH]c1-c1ccc(OC)cc1OC.
What is the InChIKey of N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is GKYOHYBKRHPFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-4-5-13-26(16-18-9-7-6-8-10-18)17-19-15-24-25-23(19)21-12-11-20(27-2)14-22(21)28-3/h6-12,14-15H,4-5,13,16-17H2,1-3H3,(H,24,25).
What are the key properties of N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 379.50 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 42196270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).