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

C14H16N2O3 — CID 82484428

IUPAC4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESCCCCc1ccc(-c2c(C(=O)O)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H16N2O3/c1-2-3-4-9-5-7-10(8-6-9)11-12(14(18)19)15-16-13(11)17/h5-8H,2-4H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyWNLSZDVZERYFQQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.41
Rot. Bonds5

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

4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (PubChem CID 82484428) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
PubChem CID82484428
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESCCCCc1ccc(-c2c(C(=O)O)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H16N2O3/c1-2-3-4-9-5-7-10(8-6-9)11-12(14(18)19)15-16-13(11)17/h5-8H,2-4H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyWNLSZDVZERYFQQ-UHFFFAOYSA-N
XLogP2.41
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione
CID 132941130
5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid
CID 87355712
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
2-amino-6-oxo-4-(4-pentylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406597
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-(4-dodecylphenyl)benzoic acid
CID 3092136
butylbenzene;carbonic acid
CID 158278492
3-(4-butylphenyl)benzoic acid
CID 2757303
6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
CID 21393239
2-amino-6-oxo-4-(4-propylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169405392
3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82120968

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (CID 82484428) is 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is CCCCc1ccc(-c2c(C(=O)O)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The InChIKey is WNLSZDVZERYFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-4-9-5-7-10(8-6-9)11-12(14(18)19)15-16-13(11)17/h5-8H,2-4H2,1H3,(H,18,19)(H2,15,16,17).
What are the key properties of 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 82484428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).