1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid

C16H20N2O2 — CID 61266693

IUPAC1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid
SMILESCCCc1ccc(-c2nn(CCC)cc2C(=O)O)cc1
InChIInChI=1S/C16H20N2O2/c1-3-5-12-6-8-13(9-7-12)15-14(16(19)20)11-18(17-15)10-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyISLMIKSNVLODCJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.61
Rot. Bonds6

About 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid

1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid (PubChem CID 61266693) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid
PubChem CID61266693
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid
SMILESCCCc1ccc(-c2nn(CCC)cc2C(=O)O)cc1
InChIInChI=1S/C16H20N2O2/c1-3-5-12-6-8-13(9-7-12)15-14(16(19)20)11-18(17-15)10-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyISLMIKSNVLODCJ-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid (CID 61266693) is 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid is CCCc1ccc(-c2nn(CCC)cc2C(=O)O)cc1.
What is the InChIKey of 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is ISLMIKSNVLODCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-5-12-6-8-13(9-7-12)15-14(16(19)20)11-18(17-15)10-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid?
1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 61266693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).