3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one

C15H18N4O — CID 63338668

IUPAC3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one
SMILESNc1cccc(-c2cnn(C3CCCCNC3=O)c2)c1
InChIInChI=1S/C15H18N4O/c16-13-5-3-4-11(8-13)12-9-18-19(10-12)14-6-1-2-7-17-15(14)20/h3-5,8-10,14H,1-2,6-7,16H2,(H,17,20)
InChIKeySBIBAHHKRNDLIH-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.97
Rot. Bonds2

About 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one

3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one (PubChem CID 63338668) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one
PubChem CID63338668
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one
SMILESNc1cccc(-c2cnn(C3CCCCNC3=O)c2)c1
InChIInChI=1S/C15H18N4O/c16-13-5-3-4-11(8-13)12-9-18-19(10-12)14-6-1-2-7-17-15(14)20/h3-5,8-10,14H,1-2,6-7,16H2,(H,17,20)
InChIKeySBIBAHHKRNDLIH-UHFFFAOYSA-N
XLogP1.97
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one?
The IUPAC name of 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one (CID 63338668) is 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one is Nc1cccc(-c2cnn(C3CCCCNC3=O)c2)c1.
What is the InChIKey of 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one?
The InChIKey is SBIBAHHKRNDLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c16-13-5-3-4-11(8-13)12-9-18-19(10-12)14-6-1-2-7-17-15(14)20/h3-5,8-10,14H,1-2,6-7,16H2,(H,17,20).
What are the key properties of 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one?
3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one has a molecular weight of 270.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminophenyl)pyrazol-1-yl]azepan-2-one is sourced from PubChem (CID 63338668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).