2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid

C12H10N2O3 — CID 694133

IUPAC2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid
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)
InChIKeyISHHGFBHHJLDAV-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.45
Rot. Bonds4

About 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid

2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid (PubChem CID 694133) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid
PubChem CID694133
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid
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)
InChIKeyISHHGFBHHJLDAV-UHFFFAOYSA-N
XLogP1.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid (CID 694133) is 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid is O=Cc1cn(CC(=O)O)nc1-c1ccccc1.
What is the InChIKey of 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid?
The InChIKey is ISHHGFBHHJLDAV-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid?
2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-3-phenylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 694133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).