3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal

C12H10N2O — CID 169459698

IUPAC3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal
SMILESO=CC=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C12H10N2O/c15-9-3-5-10-4-1-2-6-11(10)12-7-8-13-14-12/h1-9H,(H,13,14)
InChIKeyRFUOCEDAGTVERX-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.29
Rot. Bonds3

About 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal

3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal (PubChem CID 169459698) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal
PubChem CID169459698
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal
SMILESO=CC=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C12H10N2O/c15-9-3-5-10-4-1-2-6-11(10)12-7-8-13-14-12/h1-9H,(H,13,14)
InChIKeyRFUOCEDAGTVERX-UHFFFAOYSA-N
XLogP2.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal?
The IUPAC name of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal (CID 169459698) is 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal?
The canonical SMILES for 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal is O=CC=Cc1ccccc1-c1ccn[nH]1.
What is the InChIKey of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal?
The InChIKey is RFUOCEDAGTVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c15-9-3-5-10-4-1-2-6-11(10)12-7-8-13-14-12/h1-9H,(H,13,14).
What are the key properties of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal?
3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal has a molecular weight of 198.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal is sourced from PubChem (CID 169459698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).