2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline

C16H17ClN4 — CID 4874235

IUPAC2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline
SMILESCc1nnc(C)c2c(C)n(-c3ccc(Cl)c(N)c3)c(C)c12
InChIInChI=1S/C16H17ClN4/c1-8-15-10(3)21(11(4)16(15)9(2)20-19-8)12-5-6-13(17)14(18)7-12/h5-7H,18H2,1-4H3
InChIKeyNFNRDEYRYGWFCZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.89
Rot. Bonds1

About 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline

2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline (PubChem CID 4874235) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline
PubChem CID4874235
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline
SMILESCc1nnc(C)c2c(C)n(-c3ccc(Cl)c(N)c3)c(C)c12
InChIInChI=1S/C16H17ClN4/c1-8-15-10(3)21(11(4)16(15)9(2)20-19-8)12-5-6-13(17)14(18)7-12/h5-7H,18H2,1-4H3
InChIKeyNFNRDEYRYGWFCZ-UHFFFAOYSA-N
XLogP3.89
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.89
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 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
The IUPAC name of 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline (CID 4874235) is 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline.
What is the SMILES notation for 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
The canonical SMILES for 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline is Cc1nnc(C)c2c(C)n(-c3ccc(Cl)c(N)c3)c(C)c12.
What is the InChIKey of 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
The InChIKey is NFNRDEYRYGWFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-8-15-10(3)21(11(4)16(15)9(2)20-19-8)12-5-6-13(17)14(18)7-12/h5-7H,18H2,1-4H3.
What are the key properties of 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline has a molecular weight of 300.79 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline is sourced from PubChem (CID 4874235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).