2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid

C13H21N3O3 — CID 50970329

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
SMILESCCCCCC(=O)NC(C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-4-5-6-7-10(17)14-12(13(18)19)11-8(2)15-16-9(11)3/h12H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyRRBHTZLFFRVTES-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.85
Rot. Bonds7

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid (PubChem CID 50970329) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
PubChem CID50970329
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
SMILESCCCCCC(=O)NC(C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-4-5-6-7-10(17)14-12(13(18)19)11-8(2)15-16-9(11)3/h12H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyRRBHTZLFFRVTES-UHFFFAOYSA-N
XLogP1.85
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Amino(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 3157464
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]acetic acid
CID 50948679
(3,5-dimethyl-1H-pyrazol-4-yl){[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]amino}acetic acid
CID 50972058
1-{[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino}cyclobutanecarboxylic acid
CID 81158159
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
CID 95207706
(3,5-dimethyl-1H-pyrazol-4-yl)[(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 50967128
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 64975196
methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 64975197
ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 64975198
2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258620
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid
CID 95200843
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid
CID 95200844

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid (CID 50970329) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid is CCCCCC(=O)NC(C(=O)O)c1c(C)n[nH]c1C.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
The InChIKey is RRBHTZLFFRVTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-5-6-7-10(17)14-12(13(18)19)11-8(2)15-16-9(11)3/h12H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid has a molecular weight of 267.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid is sourced from PubChem (CID 50970329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).