(3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone

C12H12ClN3O — CID 116597326

IUPAC(3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-2-16-11(3-4-15-16)12(17)8-5-9(13)7-10(14)6-8/h3-7H,2,14H2,1H3
InChIKeyGRAGAPYXMSTKHO-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.37
Rot. Bonds3

About (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone

(3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone (PubChem CID 116597326) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone
PubChem CID116597326
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name(3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-2-16-11(3-4-15-16)12(17)8-5-9(13)7-10(14)6-8/h3-7H,2,14H2,1H3
InChIKeyGRAGAPYXMSTKHO-UHFFFAOYSA-N
XLogP2.37
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.37
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 (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone?
The IUPAC name of (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone (CID 116597326) is (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)c1cc(N)cc(Cl)c1.
What is the InChIKey of (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is GRAGAPYXMSTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-2-16-11(3-4-15-16)12(17)8-5-9(13)7-10(14)6-8/h3-7H,2,14H2,1H3.
What are the key properties of (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone?
(3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 249.70 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 116597326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).