2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid

C8H12N2O3 — CID 150039654

IUPAC2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCCCCn1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C8H12N2O3/c1-2-3-4-10-7(11)5-6(9-10)8(12)13/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeyGIDZGAUHUQKEEJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds4

About 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid

2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 150039654) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID150039654
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCCCCn1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C8H12N2O3/c1-2-3-4-10-7(11)5-6(9-10)8(12)13/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeyGIDZGAUHUQKEEJ-UHFFFAOYSA-N
XLogP0.67
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid
CID 12251617
1-ethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid
CID 83872844
3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid
CID 54518989
2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 71102533
3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylic acid
CID 118141426
3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
CID 118141449
3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
CID 175565996
2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 14389079
3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid
CID 18619797
2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 19897310
2-(2-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 21501930
2-(2-cyanoethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 21501935

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid (CID 150039654) is 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid is CCCCn1[nH]c(C(=O)O)cc1=O.
What is the InChIKey of 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is GIDZGAUHUQKEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-3-4-10-7(11)5-6(9-10)8(12)13/h5,9H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid?
2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 150039654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).