2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid

C15H16N2O2 — CID 665188

IUPAC2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid
SMILESC=CCc1c(C)nn(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-3-7-13-11(2)16-17(10-14(18)19)15(13)12-8-5-4-6-9-12/h3-6,8-9H,1,7,10H2,2H3,(H,18,19)
InChIKeyMLRAUNRZNDRJPF-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.67
Rot. Bonds5

About 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid

2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid (PubChem CID 665188) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid
PubChem CID665188
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid
SMILESC=CCc1c(C)nn(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-3-7-13-11(2)16-17(10-14(18)19)15(13)12-8-5-4-6-9-12/h3-6,8-9H,1,7,10H2,2H3,(H,18,19)
InChIKeyMLRAUNRZNDRJPF-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Inz-1
CID 3243873
1-(2-Hydroxyethyl)-3,5-diphenyl-1H-pyrazole
CID 128748
(3,5-Diphenyl-pyrazol-1-yl)-acetic acid
CID 824607
(3-methyl-1H-indazol-1-yl)acetic acid
CID 3237757
2-(2H-indazol-2-yl)acetic acid
CID 12252435
2-(3-phenyl-1H-indazol-1-yl)propanoic acid
CID 20888249
3-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 783977
3,5-dimethyl-1-(2-phenylethyl)-1H-pyrazole
CID 573288
1H-Indazol-1-ylacetic acid
CID 6422830
1H-Indazole-1-acetic acid, 3-phenyl-
CID 5309553
Methyl 2-(7-methyl-3-phenylindazol-1-yl)acetate
CID 73507130
2-(3,5-diphenyl-1H-pyrazol-1-yl)butanedioic acid
CID 2828709

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid (CID 665188) is 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid is C=CCc1c(C)nn(CC(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid?
The InChIKey is MLRAUNRZNDRJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-7-13-11(2)16-17(10-14(18)19)15(13)12-8-5-4-6-9-12/h3-6,8-9H,1,7,10H2,2H3,(H,18,19).
What are the key properties of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid?
2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid has a molecular weight of 256.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 665188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).