2-(4-formyl-3-phenylpyrazol-1-yl)acetate

C12H9N2O3- — CID 4195588

IUPAC2-(4-formyl-3-phenylpyrazol-1-yl)acetate
SMILESO=Cc1cn(CC(=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C12H10N2O3/c15-8-10-6-14(7-11(16)17)13-12(10)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,16,17)/p-1
InChIKeyISHHGFBHHJLDAV-UHFFFAOYSA-M
MW229.22 g/mol
LogP0.11
Rot. Bonds4

About 2-(4-formyl-3-phenylpyrazol-1-yl)acetate

2-(4-formyl-3-phenylpyrazol-1-yl)acetate (PubChem CID 4195588) has the molecular formula C12H9N2O3- and a molecular weight of 229.22 g/mol. Its IUPAC name is 2-(4-formyl-3-phenylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(4-formyl-3-phenylpyrazol-1-yl)acetate
PubChem CID4195588
Molecular FormulaC12H9N2O3-
Molecular Weight229.22 g/mol
Exact Mass229.06
IUPAC Name2-(4-formyl-3-phenylpyrazol-1-yl)acetate
SMILESO=Cc1cn(CC(=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C12H10N2O3/c15-8-10-6-14(7-11(16)17)13-12(10)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,16,17)/p-1
InChIKeyISHHGFBHHJLDAV-UHFFFAOYSA-M
XLogP0.11
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde
CID 121213528
3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoate
CID 2369286
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
1-methyl-3-(4-phenylphenyl)pyrazole-4-carbaldehyde
CID 43324290
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide
CID 10410476
2-[3-phenyl-4-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 82625606
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389007
1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
CID 61264154
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate
CID 2387165
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-3-phenylpyrazol-1-yl)acetate?
The IUPAC name of 2-(4-formyl-3-phenylpyrazol-1-yl)acetate (CID 4195588) is 2-(4-formyl-3-phenylpyrazol-1-yl)acetate.
What is the SMILES notation for 2-(4-formyl-3-phenylpyrazol-1-yl)acetate?
The canonical SMILES for 2-(4-formyl-3-phenylpyrazol-1-yl)acetate is O=Cc1cn(CC(=O)[O-])nc1-c1ccccc1.
What is the InChIKey of 2-(4-formyl-3-phenylpyrazol-1-yl)acetate?
The InChIKey is ISHHGFBHHJLDAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O3/c15-8-10-6-14(7-11(16)17)13-12(10)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,16,17)/p-1.
What are the key properties of 2-(4-formyl-3-phenylpyrazol-1-yl)acetate?
2-(4-formyl-3-phenylpyrazol-1-yl)acetate has a molecular weight of 229.22 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-3-phenylpyrazol-1-yl)acetate is sourced from PubChem (CID 4195588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).