2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

C23H28N4O2 — CID 122073025

IUPAC2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)O
InChIInChI=1S/C23H28N4O2/c1-17(2)11-20(23(28)29)13-25-14-21-16-27(15-18-7-4-3-5-8-18)26-22(21)19-9-6-10-24-12-19/h3-10,12,16-17,20,25H,11,13-15H2,1-2H3,(H,28,29)
InChIKeyQWRTVBBIGKIOKO-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.83
Rot. Bonds10

About 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073025) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073025
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)O
InChIInChI=1S/C23H28N4O2/c1-17(2)11-20(23(28)29)13-25-14-21-16-27(15-18-7-4-3-5-8-18)26-22(21)19-9-6-10-24-12-19/h3-10,12,16-17,20,25H,11,13-15H2,1-2H3,(H,28,29)
InChIKeyQWRTVBBIGKIOKO-UHFFFAOYSA-N
XLogP3.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073257
2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127612
(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]-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
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
CID 52672336
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
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51923541
1-[4-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 26690189
2-[[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127805
2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073256

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122073025) is 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)O.
What is the InChIKey of 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is QWRTVBBIGKIOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17(2)11-20(23(28)29)13-25-14-21-16-27(15-18-7-4-3-5-8-18)26-22(21)19-9-6-10-24-12-19/h3-10,12,16-17,20,25H,11,13-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 392.50 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).