5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide

C21H27N7O — CID 174595415

IUPAC5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide
SMILESCCn1nccc1-c1ccc(Nc2c(NC)cc(NC)cc2NC)c(C(N)=O)c1
InChIInChI=1S/C21H27N7O/c1-5-28-19(8-9-26-28)13-6-7-16(15(10-13)21(22)29)27-20-17(24-3)11-14(23-2)12-18(20)25-4/h6-12,23-25,27H,5H2,1-4H3,(H2,22,29)
InChIKeyVMWBZXNXGOFGQQ-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.54
Rot. Bonds8

About 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide

5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide (PubChem CID 174595415) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide.

Molecular Properties

Compound Name5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide
PubChem CID174595415
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide
SMILESCCn1nccc1-c1ccc(Nc2c(NC)cc(NC)cc2NC)c(C(N)=O)c1
InChIInChI=1S/C21H27N7O/c1-5-28-19(8-9-26-28)13-6-7-16(15(10-13)21(22)29)27-20-17(24-3)11-14(23-2)12-18(20)25-4/h6-12,23-25,27H,5H2,1-4H3,(H2,22,29)
InChIKeyVMWBZXNXGOFGQQ-UHFFFAOYSA-N
XLogP3.54
TPSA109.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide?
The IUPAC name of 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide (CID 174595415) is 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide.
What is the SMILES notation for 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide?
The canonical SMILES for 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide is CCn1nccc1-c1ccc(Nc2c(NC)cc(NC)cc2NC)c(C(N)=O)c1.
What is the InChIKey of 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide?
The InChIKey is VMWBZXNXGOFGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-5-28-19(8-9-26-28)13-6-7-16(15(10-13)21(22)29)27-20-17(24-3)11-14(23-2)12-18(20)25-4/h6-12,23-25,27H,5H2,1-4H3,(H2,22,29).
What are the key properties of 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide?
5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide has a molecular weight of 393.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylpyrazol-3-yl)-2-[2,4,6-tris(methylamino)anilino]benzamide is sourced from PubChem (CID 174595415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).