methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate

C10H16IN3O2 — CID 64706285

IUPACmethyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)n1cc(I)cn1
InChIInChI=1S/C10H16IN3O2/c1-7(14-6-8(11)5-13-14)4-10(2,12)9(15)16-3/h5-7H,4,12H2,1-3H3
InChIKeyWDUJKUSXVLLFMX-UHFFFAOYSA-N
MW337.16 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate

methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate (PubChem CID 64706285) has the molecular formula C10H16IN3O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate
PubChem CID64706285
Molecular FormulaC10H16IN3O2
Molecular Weight337.16 g/mol
Exact Mass337.03
IUPAC Namemethyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)n1cc(I)cn1
InChIInChI=1S/C10H16IN3O2/c1-7(14-6-8(11)5-13-14)4-10(2,12)9(15)16-3/h5-7H,4,12H2,1-3H3
InChIKeyWDUJKUSXVLLFMX-UHFFFAOYSA-N
XLogP1.33
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(4-chloropyrazol-1-yl)-2-methylpentanoate
CID 64705267
tert-butyl 2-(4-iodopyrazol-1-yl)propanoate
CID 66338482
2-(ethylamino)-4-(4-iodopyrazol-1-yl)-2-methylpentanenitrile
CID 64725360
ethyl 2-(ethylamino)-2-methyl-4-(4-methylpyrazol-1-yl)pentanoate
CID 64705259
methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate
CID 64705428
methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate
CID 64709909
4-iodo-1-(3-methylpentan-2-yl)pyrazole
CID 130748253
ethyl 4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoate
CID 64705271
(2R,3S)-3-(4-iodopyrazol-1-yl)butan-2-ol
CID 118693309
methyl 2-amino-4-(2,2-dimethylpyrrolidin-1-yl)-2-methylpentanoate
CID 64702799
methyl 2-amino-4-(2-methoxyphenoxy)-2-methylpentanoate
CID 64706651
(2S)-N-cyclopentyl-2-(4-iodopyrazol-1-yl)propanamide
CID 124507498

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate?
The IUPAC name of methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate (CID 64706285) is methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate.
What is the SMILES notation for methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate?
The canonical SMILES for methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate is COC(=O)C(C)(N)CC(C)n1cc(I)cn1.
What is the InChIKey of methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate?
The InChIKey is WDUJKUSXVLLFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3O2/c1-7(14-6-8(11)5-13-14)4-10(2,12)9(15)16-3/h5-7H,4,12H2,1-3H3.
What are the key properties of methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate?
methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate has a molecular weight of 337.16 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-iodopyrazol-1-yl)-2-methylpentanoate is sourced from PubChem (CID 64706285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).