5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine

C17H20N6O — CID 145078642

IUPAC5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine
SMILESCc1cc(C)n2ncc(C=O)c2n1.[H]/N=C/c1cc(NC)ccc1N
InChIInChI=1S/C9H9N3O.C8H11N3/c1-6-3-7(2)12-9(11-6)8(5-13)4-10-12;1-11-7-2-3-8(10)6(4-7)5-9/h3-5H,1-2H3;2-5,9,11H,10H2,1H3/b;9-5+
InChIKeyLWLIFTGBBKKUJP-DTDKZNDQSA-N
MW324.39 g/mol
LogP2.47
Rot. Bonds3

About 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine

5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine (PubChem CID 145078642) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine
PubChem CID145078642
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine
SMILESCc1cc(C)n2ncc(C=O)c2n1.[H]/N=C/c1cc(NC)ccc1N
InChIInChI=1S/C9H9N3O.C8H11N3/c1-6-3-7(2)12-9(11-6)8(5-13)4-10-12;1-11-7-2-3-8(10)6(4-7)5-9/h3-5H,1-2H3;2-5,9,11H,10H2,1H3/b;9-5+
InChIKeyLWLIFTGBBKKUJP-DTDKZNDQSA-N
XLogP2.47
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine (CID 145078642) is 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine is Cc1cc(C)n2ncc(C=O)c2n1.[H]/N=C/c1cc(NC)ccc1N.
What is the InChIKey of 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine?
The InChIKey is LWLIFTGBBKKUJP-DTDKZNDQSA-N. The full InChI is InChI=1S/C9H9N3O.C8H11N3/c1-6-3-7(2)12-9(11-6)8(5-13)4-10-12;1-11-7-2-3-8(10)6(4-7)5-9/h3-5H,1-2H3;2-5,9,11H,10H2,1H3/b;9-5+.
What are the key properties of 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine?
5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine has a molecular weight of 324.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2-methanimidoyl-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 145078642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).