methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate

C13H23N3O2 — CID 55040708

IUPACmethyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate
SMILESCCn1cc(CNC(CC(C)C)C(=O)OC)cn1
InChIInChI=1S/C13H23N3O2/c1-5-16-9-11(8-15-16)7-14-12(6-10(2)3)13(17)18-4/h8-10,12,14H,5-7H2,1-4H3
InChIKeyWOTRLOXSPVOOHR-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.58
Rot. Bonds7

About methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate

methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate (PubChem CID 55040708) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate
PubChem CID55040708
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate
SMILESCCn1cc(CNC(CC(C)C)C(=O)OC)cn1
InChIInChI=1S/C13H23N3O2/c1-5-16-9-11(8-15-16)7-14-12(6-10(2)3)13(17)18-4/h8-10,12,14H,5-7H2,1-4H3
InChIKeyWOTRLOXSPVOOHR-UHFFFAOYSA-N
XLogP1.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate (CID 55040708) is methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate is CCn1cc(CNC(CC(C)C)C(=O)OC)cn1.
What is the InChIKey of methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate?
The InChIKey is WOTRLOXSPVOOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-16-9-11(8-15-16)7-14-12(6-10(2)3)13(17)18-4/h8-10,12,14H,5-7H2,1-4H3.
What are the key properties of methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate?
methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate has a molecular weight of 253.35 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 55040708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).