2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C11H17N3O3 — CID 19489815

IUPAC2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCCNC(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-4-6-12-10(15)8(2)14-9(11(16)17)5-7-13-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyHOVQXTOKDXDGKS-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.06
Rot. Bonds6

About 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19489815) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19489815
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCCNC(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-4-6-12-10(15)8(2)14-9(11(16)17)5-7-13-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyHOVQXTOKDXDGKS-UHFFFAOYSA-N
XLogP1.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(ethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489814
2-[1-(3-ethoxypropylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489817
2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489807
2-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489808
2-(1-carboxyethyl)pyrazole-3-carboxylic acid
CID 19489942
2-[1-(4-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19488055
2-[1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489660
2-[1-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489681
2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487885
N-(3-methoxypropyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537426
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053896
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537379

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19489815) is 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CCCCNC(=O)C(C)n1nccc1C(=O)O.
What is the InChIKey of 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is HOVQXTOKDXDGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-4-6-12-10(15)8(2)14-9(11(16)17)5-7-13-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19489815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).