3-(3,5-diethylpyrazol-1-yl)benzoic acid

C14H16N2O2 — CID 82695411

IUPAC3-(3,5-diethylpyrazol-1-yl)benzoic acid
SMILESCCc1cc(CC)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N2O2/c1-3-11-9-12(4-2)16(15-11)13-7-5-6-10(8-13)14(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)
InChIKeyWDPDSHVNAMFCAG-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.70
Rot. Bonds4

About 3-(3,5-diethylpyrazol-1-yl)benzoic acid

3-(3,5-diethylpyrazol-1-yl)benzoic acid (PubChem CID 82695411) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(3,5-diethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,5-diethylpyrazol-1-yl)benzoic acid
PubChem CID82695411
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(3,5-diethylpyrazol-1-yl)benzoic acid
SMILESCCc1cc(CC)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N2O2/c1-3-11-9-12(4-2)16(15-11)13-7-5-6-10(8-13)14(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)
InChIKeyWDPDSHVNAMFCAG-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(3,5-diethylpyrazol-1-yl)benzoic acid (CID 82695411) is 3-(3,5-diethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(3,5-diethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(3,5-diethylpyrazol-1-yl)benzoic acid is CCc1cc(CC)n(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(3,5-diethylpyrazol-1-yl)benzoic acid?
The InChIKey is WDPDSHVNAMFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-11-9-12(4-2)16(15-11)13-7-5-6-10(8-13)14(17)18/h5-9H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,5-diethylpyrazol-1-yl)benzoic acid?
3-(3,5-diethylpyrazol-1-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 82695411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).