2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid

C13H22N4O3 — CID 115991254

IUPAC2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)NCc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-5-10(12(18)19)6-14-13(20)15-7-11-8-17(3)16-9(11)2/h8,10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeySKSPFPIIKAHCSL-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.03
Rot. Bonds7

About 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid

2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid (PubChem CID 115991254) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
PubChem CID115991254
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)NCc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-5-10(12(18)19)6-14-13(20)15-7-11-8-17(3)16-9(11)2/h8,10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeySKSPFPIIKAHCSL-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

3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 112671638
(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103955900
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 115991283
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 115991321
(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 114007698
2-[[(5-methylpyrazin-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 65221570
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
N-[(1,3-dimethylpyrazol-4-yl)methyl]pentanamide
CID 42352342
2-[[(1-methylpyrazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
CID 65221879
2-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
CID 112668706
2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
CID 112668685
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid (CID 115991254) is 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)NCc1cn(C)nc1C)C(=O)O.
What is the InChIKey of 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is SKSPFPIIKAHCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-10(12(18)19)6-14-13(20)15-7-11-8-17(3)16-9(11)2/h8,10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid?
2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]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-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 115991254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).