3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal

C13H12N2O2 — CID 75541949

IUPAC3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal
SMILESCOc1nn(-c2ccccc2)cc1C=CC=O
InChIInChI=1S/C13H12N2O2/c1-17-13-11(6-5-9-16)10-15(14-13)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyOJUAVLWCKJGZTN-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.09
Rot. Bonds4

About 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal

3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal (PubChem CID 75541949) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal
PubChem CID75541949
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal
SMILESCOc1nn(-c2ccccc2)cc1C=CC=O
InChIInChI=1S/C13H12N2O2/c1-17-13-11(6-5-9-16)10-15(14-13)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyOJUAVLWCKJGZTN-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal?
The IUPAC name of 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal (CID 75541949) is 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal.
What is the SMILES notation for 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal?
The canonical SMILES for 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal is COc1nn(-c2ccccc2)cc1C=CC=O.
What is the InChIKey of 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal?
The InChIKey is OJUAVLWCKJGZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-17-13-11(6-5-9-16)10-15(14-13)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal?
3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal has a molecular weight of 228.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal is sourced from PubChem (CID 75541949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).