3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C8H13N3O3 — CID 82397931

IUPAC3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCCCC(N)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C8H13N3O3/c1-2-3-4(9)6-5(8(13)14)7(12)11-10-6/h4H,2-3,9H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyQMLRHDCDHVCNNQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.20
Rot. Bonds4

About 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82397931) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82397931
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCCCC(N)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C8H13N3O3/c1-2-3-4(9)6-5(8(13)14)7(12)11-10-6/h4H,2-3,9H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyQMLRHDCDHVCNNQ-UHFFFAOYSA-N
XLogP0.20
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 82397931) is 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is CCCC(N)c1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is QMLRHDCDHVCNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-2-3-4(9)6-5(8(13)14)7(12)11-10-6/h4H,2-3,9H2,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminobutyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82397931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).