N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine

C26H28N4O3 — CID 52672336

IUPACN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cn(Cc3ccccc3)nc2-c2cccnc2)c(OC)c1OC
InChIInChI=1S/C26H28N4O3/c1-31-23-12-11-21(25(32-2)26(23)33-3)15-28-16-22-18-30(17-19-8-5-4-6-9-19)29-24(22)20-10-7-13-27-14-20/h4-14,18,28H,15-17H2,1-3H3
InChIKeyIIIKJYSZMZHUMS-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.31
Rot. Bonds10

About N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine

N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine (PubChem CID 52672336) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
PubChem CID52672336
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cn(Cc3ccccc3)nc2-c2cccnc2)c(OC)c1OC
InChIInChI=1S/C26H28N4O3/c1-31-23-12-11-21(25(32-2)26(23)33-3)15-28-16-22-18-30(17-19-8-5-4-6-9-19)29-24(22)20-10-7-13-27-14-20/h4-14,18,28H,15-17H2,1-3H3
InChIKeyIIIKJYSZMZHUMS-UHFFFAOYSA-N
XLogP4.31
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-pyridin-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 1075948
1-(2-methoxyphenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 47610180
1-(1,3-benzodioxol-5-yl)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 51203393
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125389
2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073025
(1R)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 27655061
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51923541
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 86974955
(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine
CID 27655096
1-[4-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 26690189
(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 52501408
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 51126327

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
The IUPAC name of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine (CID 52672336) is N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
The canonical SMILES for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine is COc1ccc(CNCc2cn(Cc3ccccc3)nc2-c2cccnc2)c(OC)c1OC.
What is the InChIKey of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
The InChIKey is IIIKJYSZMZHUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-31-23-12-11-21(25(32-2)26(23)33-3)15-28-16-22-18-30(17-19-8-5-4-6-9-19)29-24(22)20-10-7-13-27-14-20/h4-14,18,28H,15-17H2,1-3H3.
What are the key properties of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine?
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine has a molecular weight of 444.54 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine is sourced from PubChem (CID 52672336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).