(2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one

C14H12N2O — CID 10513321

IUPAC(2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccn[nH]2)CCc2ccccc21
InChIInChI=1S/C14H12N2O/c17-14-11(9-12-7-8-15-16-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-9H,5-6H2,(H,15,16)/b11-9+
InChIKeyVYLLEPDOPRKCHB-PKNBQFBNSA-N
MW224.26 g/mol
LogP2.62
Rot. Bonds1

About (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one

(2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 10513321) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID10513321
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name(2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccn[nH]2)CCc2ccccc21
InChIInChI=1S/C14H12N2O/c17-14-11(9-12-7-8-15-16-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-9H,5-6H2,(H,15,16)/b11-9+
InChIKeyVYLLEPDOPRKCHB-PKNBQFBNSA-N
XLogP2.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 10513321) is (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccn[nH]2)CCc2ccccc21.
What is the InChIKey of (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is VYLLEPDOPRKCHB-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H12N2O/c17-14-11(9-12-7-8-15-16-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-9H,5-6H2,(H,15,16)/b11-9+.
What are the key properties of (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 224.26 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 10513321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).