4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one

C13H14N2O — CID 71415240

IUPAC4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one
SMILESCC(C)C=C1C(=O)NN=C1c1ccccc1
InChIInChI=1S/C13H14N2O/c1-9(2)8-11-12(14-15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyAXVVXKJCMHSSRN-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.10
Rot. Bonds2

About 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one

4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one (PubChem CID 71415240) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one
PubChem CID71415240
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one
SMILESCC(C)C=C1C(=O)NN=C1c1ccccc1
InChIInChI=1S/C13H14N2O/c1-9(2)8-11-12(14-15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyAXVVXKJCMHSSRN-UHFFFAOYSA-N
XLogP2.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one?
The IUPAC name of 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one (CID 71415240) is 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one is CC(C)C=C1C(=O)NN=C1c1ccccc1.
What is the InChIKey of 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one?
The InChIKey is AXVVXKJCMHSSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9(2)8-11-12(14-15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,15,16).
What are the key properties of 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one?
4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one has a molecular weight of 214.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 71415240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).