5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one

C16H20N4O — CID 3556142

IUPAC5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one
SMILESCN1CCCCCC1=C1C(=O)N(c2ccccc2)N=C1N
InChIInChI=1S/C16H20N4O/c1-19-11-7-3-6-10-13(19)14-15(17)18-20(16(14)21)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,17,18)
InChIKeyAASYSIGQHMGSGZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.07
Rot. Bonds1

About 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one

5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one (PubChem CID 3556142) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one
PubChem CID3556142
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one
SMILESCN1CCCCCC1=C1C(=O)N(c2ccccc2)N=C1N
InChIInChI=1S/C16H20N4O/c1-19-11-7-3-6-10-13(19)14-15(17)18-20(16(14)21)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,17,18)
InChIKeyAASYSIGQHMGSGZ-UHFFFAOYSA-N
XLogP2.07
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one?
The IUPAC name of 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one (CID 3556142) is 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one?
The canonical SMILES for 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one is CN1CCCCCC1=C1C(=O)N(c2ccccc2)N=C1N.
What is the InChIKey of 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one?
The InChIKey is AASYSIGQHMGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-19-11-7-3-6-10-13(19)14-15(17)18-20(16(14)21)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,17,18).
What are the key properties of 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one?
5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one has a molecular weight of 284.36 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one is sourced from PubChem (CID 3556142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).