2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid

C15H16N2O2 — CID 102639719

IUPAC2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid
SMILESC=CC(C)(Cc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H16N2O2/c1-3-15(2,14(18)19)11-12-9-10-17(16-12)13-7-5-4-6-8-13/h3-10H,1,11H2,2H3,(H,18,19)
InChIKeyBLFUGOVONYDCQC-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.69
Rot. Bonds5

About 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid

2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid (PubChem CID 102639719) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid.

Molecular Properties

Compound Name2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid
PubChem CID102639719
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid
SMILESC=CC(C)(Cc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H16N2O2/c1-3-15(2,14(18)19)11-12-9-10-17(16-12)13-7-5-4-6-8-13/h3-10H,1,11H2,2H3,(H,18,19)
InChIKeyBLFUGOVONYDCQC-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 79790094
2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide
CID 71878748
2-(1-phenylpyrazol-3-yl)acetaldehyde
CID 86021167
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 83194927
N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide
CID 166414172
2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615905
ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate
CID 102638918
2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 71933095
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
1-phenyl-3-(pyrrol-1-ylmethyl)pyrazole
CID 63811432

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid?
The IUPAC name of 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid (CID 102639719) is 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid.
What is the SMILES notation for 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid?
The canonical SMILES for 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid is C=CC(C)(Cc1ccn(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid?
The InChIKey is BLFUGOVONYDCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-15(2,14(18)19)11-12-9-10-17(16-12)13-7-5-4-6-8-13/h3-10H,1,11H2,2H3,(H,18,19).
What are the key properties of 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid?
2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid has a molecular weight of 256.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid is sourced from PubChem (CID 102639719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).