2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid

C13H21N3O3 — CID 60830854

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCc1cc(C)n(CCC(=O)N(CC(=O)O)C(C)C)n1
InChIInChI=1S/C13H21N3O3/c1-9(2)15(8-13(18)19)12(17)5-6-16-11(4)7-10(3)14-16/h7,9H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyZTNYKTAYFIDBTQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.21
Rot. Bonds6

About 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid

2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 60830854) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid
PubChem CID60830854
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCc1cc(C)n(CCC(=O)N(CC(=O)O)C(C)C)n1
InChIInChI=1S/C13H21N3O3/c1-9(2)15(8-13(18)19)12(17)5-6-16-11(4)7-10(3)14-16/h7,9H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyZTNYKTAYFIDBTQ-UHFFFAOYSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 43572951
2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 63072604
N-(2,2-dimethylpropyl)-2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 58780641
2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-hydroxypropanoic acid
CID 43357762
3-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
CID 114230520
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxypropyl)propanamide
CID 43418241
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119197989
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562628
2-[2-(3,5-dimethylpyrazol-1-yl)ethylselanyl]acetic acid
CID 53360296
3-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902450
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
CID 845395
3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylbutanoic acid
CID 64670513

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid (CID 60830854) is 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid is Cc1cc(C)n(CCC(=O)N(CC(=O)O)C(C)C)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is ZTNYKTAYFIDBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)15(8-13(18)19)12(17)5-6-16-11(4)7-10(3)14-16/h7,9H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 267.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60830854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).