methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate

C13H23N3O2 — CID 43732460

IUPACmethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1c(C)n[nH]c1C)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-6-8(2)12(13(17)18-5)14-7-11-9(3)15-16-10(11)4/h8,12,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyXFVUQQSZXPBLIF-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate

methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate (PubChem CID 43732460) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate
PubChem CID43732460
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1c(C)n[nH]c1C)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-6-8(2)12(13(17)18-5)14-7-11-9(3)15-16-10(11)4/h8,12,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyXFVUQQSZXPBLIF-UHFFFAOYSA-N
XLogP1.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propanoate
CID 60780721
[4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]ethyl]phenyl]urea
CID 43750027
ethyl 3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoate
CID 23005991
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 12978503
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]but-3-yn-2-amine
CID 114415294
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 43644720
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]heptan-2-amine
CID 43645085
methyl 3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-methylamino]-2-methylpropanoate
CID 55008582
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
CID 43732325
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
1-cyclopropyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43645070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate (CID 43732460) is methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1c(C)n[nH]c1C)C(=O)OC.
What is the InChIKey of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate?
The InChIKey is XFVUQQSZXPBLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-8(2)12(13(17)18-5)14-7-11-9(3)15-16-10(11)4/h8,12,14H,6-7H2,1-5H3,(H,15,16).
What are the key properties of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate?
methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate has a molecular weight of 253.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 43732460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).