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

C13H22N4O3 — CID 115991283

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCc1nn(C)cc1CNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-8(2)5-11(12(18)19)15-13(20)14-6-10-7-17(4)16-9(10)3/h7-8,11H,5-6H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyBIYKFMWWKKXTEJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.03
Rot. Bonds6

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

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 115991283) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
PubChem CID115991283
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCc1nn(C)cc1CNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-8(2)5-11(12(18)19)15-13(20)14-6-10-7-17(4)16-9(10)3/h7-8,11H,5-6H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyBIYKFMWWKKXTEJ-UHFFFAOYSA-N
XLogP1.03
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 96582780
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
(2R)-4-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 78976359
4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114957104
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622
3-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylhexanamide
CID 112669544
2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 115991254
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 115991208
(2R)-4-methyl-2-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 119363452

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid (CID 115991283) is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid is Cc1nn(C)cc1CNC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is BIYKFMWWKKXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)5-11(12(18)19)15-13(20)14-6-10-7-17(4)16-9(10)3/h7-8,11H,5-6H2,1-4H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid?
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.03, 6 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]-4-methylpentanoic acid is sourced from PubChem (CID 115991283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).