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

C14H23N3O3 — CID 43409739

IUPACmethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C14H23N3O3/c1-8(2)6-12(14(19)20-5)15-13(18)7-11-9(3)16-17-10(11)4/h8,12H,6-7H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyOTCCJWZQFJMHKG-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.27
Rot. Bonds6

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

methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate (PubChem CID 43409739) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate
PubChem CID43409739
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Namemethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C14H23N3O3/c1-8(2)6-12(14(19)20-5)15-13(18)7-11-9(3)16-17-10(11)4/h8,12H,6-7H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyOTCCJWZQFJMHKG-UHFFFAOYSA-N
XLogP1.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate (CID 43409739) is methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)Cc1c(C)n[nH]c1C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate?
The InChIKey is OTCCJWZQFJMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)6-12(14(19)20-5)15-13(18)7-11-9(3)16-17-10(11)4/h8,12H,6-7H2,1-5H3,(H,15,18)(H,16,17).
What are the key properties of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate has a molecular weight of 281.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 43409739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).