2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid

C13H22N4O3 — CID 115991208

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1cn(C)nc1CC)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-6-11(12(18)19)15-13(20)14-7-9-8-17(3)16-10(9)5-2/h8,11H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyOKDVALXMNXJUPF-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.03
Rot. Bonds7

About 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid

2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 115991208) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
PubChem CID115991208
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1cn(C)nc1CC)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-6-11(12(18)19)15-13(20)14-7-9-8-17(3)16-10(9)5-2/h8,11H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyOKDVALXMNXJUPF-UHFFFAOYSA-N
XLogP1.03
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828790
(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 114007698
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107464187
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea
CID 91661490
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 115991283
5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 115990370
2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
CID 112668671
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
(2S)-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 95395819
1-cyclopentyl-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]urea
CID 115887050

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid (CID 115991208) is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid is CCCC(NC(=O)NCc1cn(C)nc1CC)C(=O)O.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is OKDVALXMNXJUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-6-11(12(18)19)15-13(20)14-7-9-8-17(3)16-10(9)5-2/h8,11H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid?
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 115991208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).