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

C13H23N3O2 — CID 43689095

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

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

methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate (PubChem CID 43689095) 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]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate
PubChem CID43689095
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1c(C)n[nH]c1C
InChIInChI=1S/C13H23N3O2/c1-8(2)6-12(13(17)18-5)14-7-11-9(3)15-16-10(11)4/h8,12,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyKGTKGRBGDXMFPA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate (CID 43689095) is methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1c(C)n[nH]c1C.
What is the InChIKey of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methylpentanoate?
The InChIKey is KGTKGRBGDXMFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8(2)6-12(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]-4-methylpentanoate?
methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-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]-4-methylpentanoate is sourced from PubChem (CID 43689095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).