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

C14H23N3O3 — CID 19489807

IUPAC2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCCCC(C)NC(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-4-5-6-7-10(2)16-13(18)11(3)17-12(14(19)20)8-9-15-17/h8-11H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyFKIOZNDXGNDBMZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.23
Rot. Bonds8

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

2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19489807) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19489807
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCCCC(C)NC(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-4-5-6-7-10(2)16-13(18)11(3)17-12(14(19)20)8-9-15-17/h8-11H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyFKIOZNDXGNDBMZ-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19489807) is 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CCCCCC(C)NC(=O)C(C)n1nccc1C(=O)O.
What is the InChIKey of 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is FKIOZNDXGNDBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-5-6-7-10(2)16-13(18)11(3)17-12(14(19)20)8-9-15-17/h8-11H,4-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19489807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).