2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid

C14H16N2O2 — CID 1080743

IUPAC2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-13(8-14(17)18)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyBYCNUIJLVUTOPG-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.18
Rot. Bonds4

About 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid

2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid (PubChem CID 1080743) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid
PubChem CID1080743
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-13(8-14(17)18)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyBYCNUIJLVUTOPG-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid (CID 1080743) is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid is Cc1nn(Cc2ccccc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid?
The InChIKey is BYCNUIJLVUTOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-13(8-14(17)18)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid?
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 1080743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).