2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid

C14H16N2O2 — CID 167865497

IUPAC2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccccc1-c1cn[nH]c1)C(=O)O
InChIInChI=1S/C14H16N2O2/c1-2-10(14(17)18)7-11-5-3-4-6-13(11)12-8-15-16-9-12/h3-6,8-10H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyXLTIRGNFNDVYPU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.73
Rot. Bonds5

About 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid

2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid (PubChem CID 167865497) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid
PubChem CID167865497
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccccc1-c1cn[nH]c1)C(=O)O
InChIInChI=1S/C14H16N2O2/c1-2-10(14(17)18)7-11-5-3-4-6-13(11)12-8-15-16-9-12/h3-6,8-10H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyXLTIRGNFNDVYPU-UHFFFAOYSA-N
XLogP2.73
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid (CID 167865497) is 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid is CCC(Cc1ccccc1-c1cn[nH]c1)C(=O)O.
What is the InChIKey of 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid?
The InChIKey is XLTIRGNFNDVYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-10(14(17)18)7-11-5-3-4-6-13(11)12-8-15-16-9-12/h3-6,8-10H,2,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid?
2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 167865497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).