2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

C15H27N3O2 — CID 122127650

IUPAC2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCn1nc(C)c(CNCC(CC(C)C)C(=O)O)c1C
InChIInChI=1S/C15H27N3O2/c1-6-18-12(5)14(11(4)17-18)9-16-8-13(15(19)20)7-10(2)3/h10,13,16H,6-9H2,1-5H3,(H,19,20)
InChIKeyUROSOOBQEYKKHT-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.36
Rot. Bonds8

About 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122127650) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122127650
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCn1nc(C)c(CNCC(CC(C)C)C(=O)O)c1C
InChIInChI=1S/C15H27N3O2/c1-6-18-12(5)14(11(4)17-18)9-16-8-13(15(19)20)7-10(2)3/h10,13,16H,6-9H2,1-5H3,(H,19,20)
InChIKeyUROSOOBQEYKKHT-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]propan-2-ol;hydrochloride
CID 115614115
2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073032
3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 115614299
ethyl 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]acetate
CID 66400895
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propan-2-amine;hydrochloride
CID 75530696
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(2-methylpropyl)acetamide
CID 43647788
N-[[3,5-dimethyl-1-(2-methylidenebutyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66040224
4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid
CID 122127737
3-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 66401282
N-[[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79185975
5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467961
1-(3,5-dichlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]ethanol
CID 111427348

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122127650) is 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is CCn1nc(C)c(CNCC(CC(C)C)C(=O)O)c1C.
What is the InChIKey of 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is UROSOOBQEYKKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-6-18-12(5)14(11(4)17-18)9-16-8-13(15(19)20)7-10(2)3/h10,13,16H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 281.40 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).