2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid

C13H22IN3O2 — CID 106806671

IUPAC2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid
SMILESCCCNC(CC)(CCCn1cc(I)cn1)C(=O)O
InChIInChI=1S/C13H22IN3O2/c1-3-7-15-13(4-2,12(18)19)6-5-8-17-10-11(14)9-16-17/h9-10,15H,3-8H2,1-2H3,(H,18,19)
InChIKeyQHHGLBNORCXOBM-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.50
Rot. Bonds9

About 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid

2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid (PubChem CID 106806671) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid
PubChem CID106806671
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Name2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid
SMILESCCCNC(CC)(CCCn1cc(I)cn1)C(=O)O
InChIInChI=1S/C13H22IN3O2/c1-3-7-15-13(4-2,12(18)19)6-5-8-17-10-11(14)9-16-17/h9-10,15H,3-8H2,1-2H3,(H,18,19)
InChIKeyQHHGLBNORCXOBM-UHFFFAOYSA-N
XLogP2.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(propylamino)-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64176950
Methyl 2-(ethylamino)-2-methyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoate
CID 64176952
2-(Ethylamino)-2-methyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64177639
2-Methyl-2-(propan-2-ylamino)-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64177792
2-Methyl-2-(methylamino)-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64177959
Methyl 2-methyl-2-(methylamino)-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoate
CID 64178129
2-Methyl-2-(methylamino)-6-[4-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
CID 64178306
2-(Ethylamino)-2-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
CID 64178486
2-Amino-2-methyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64178991
2-(Cyclopropylamino)-2-methyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64179134
2-Methyl-2-(propylamino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64707521
2-(Ethylamino)-2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 64707931

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid?
The IUPAC name of 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid (CID 106806671) is 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid is CCCNC(CC)(CCCn1cc(I)cn1)C(=O)O.
What is the InChIKey of 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid?
The InChIKey is QHHGLBNORCXOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O2/c1-3-7-15-13(4-2,12(18)19)6-5-8-17-10-11(14)9-16-17/h9-10,15H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid?
2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid has a molecular weight of 379.24 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4-iodopyrazol-1-yl)-2-(propylamino)pentanoic acid is sourced from PubChem (CID 106806671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).