1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine

C16H18ClN3 — CID 79879614

IUPAC1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine
SMILESCCc1nn(C)c(C=C2CCc3cc(N)ccc32)c1Cl
InChIInChI=1S/C16H18ClN3/c1-3-14-16(17)15(20(2)19-14)9-11-5-4-10-8-12(18)6-7-13(10)11/h6-9H,3-5,18H2,1-2H3
InChIKeyIUXQEUMWZVIRNN-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.70
Rot. Bonds2

About 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine (PubChem CID 79879614) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine.

Molecular Properties

Compound Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine
PubChem CID79879614
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine
SMILESCCc1nn(C)c(C=C2CCc3cc(N)ccc32)c1Cl
InChIInChI=1S/C16H18ClN3/c1-3-14-16(17)15(20(2)19-14)9-11-5-4-10-8-12(18)6-7-13(10)11/h6-9H,3-5,18H2,1-2H3
InChIKeyIUXQEUMWZVIRNN-UHFFFAOYSA-N
XLogP3.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine?
The IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine (CID 79879614) is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine.
What is the SMILES notation for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine?
The canonical SMILES for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine is CCc1nn(C)c(C=C2CCc3cc(N)ccc32)c1Cl.
What is the InChIKey of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine?
The InChIKey is IUXQEUMWZVIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-3-14-16(17)15(20(2)19-14)9-11-5-4-10-8-12(18)6-7-13(10)11/h6-9H,3-5,18H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine?
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine has a molecular weight of 287.79 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylidene]-2,3-dihydroinden-5-amine is sourced from PubChem (CID 79879614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).