(4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C12H13N3O — CID 13224102

IUPAC(4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C12H13N3O/c1-8-7-9(2)15(14-8)12(16)10-3-5-11(13)6-4-10/h3-7H,13H2,1-2H3
InChIKeyIXPFDWBGURNACA-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.77
Rot. Bonds1

About (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

(4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 13224102) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID13224102
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C12H13N3O/c1-8-7-9(2)15(14-8)12(16)10-3-5-11(13)6-4-10/h3-7H,13H2,1-2H3
InChIKeyIXPFDWBGURNACA-UHFFFAOYSA-N
XLogP1.77
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 13224102) is (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc(N)cc2)n1.
What is the InChIKey of (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is IXPFDWBGURNACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-7-9(2)15(14-8)12(16)10-3-5-11(13)6-4-10/h3-7H,13H2,1-2H3.
What are the key properties of (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 215.26 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 13224102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).