N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline

C22H26N4 — CID 126001450

IUPACN-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline
SMILESCc1ccc(N/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2C)c(C)c1
InChIInChI=1S/C22H26N4/c1-14-7-10-22(17(4)11-14)24-23-13-21-18(5)25-26(19(21)6)20-9-8-15(2)16(3)12-20/h7-13,24H,1-6H3/b23-13+
InChIKeyJPVWYIKBORHVHQ-YDZHTSKRSA-N
MW346.48 g/mol
LogP5.17
Rot. Bonds4

About N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline

N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline (PubChem CID 126001450) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline
PubChem CID126001450
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC NameN-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline
SMILESCc1ccc(N/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2C)c(C)c1
InChIInChI=1S/C22H26N4/c1-14-7-10-22(17(4)11-14)24-23-13-21-18(5)25-26(19(21)6)20-9-8-15(2)16(3)12-20/h7-13,24H,1-6H3/b23-13+
InChIKeyJPVWYIKBORHVHQ-YDZHTSKRSA-N
XLogP5.17
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline?
The IUPAC name of N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline (CID 126001450) is N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline.
What is the SMILES notation for N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline?
The canonical SMILES for N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline is Cc1ccc(N/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2C)c(C)c1.
What is the InChIKey of N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline?
The InChIKey is JPVWYIKBORHVHQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H26N4/c1-14-7-10-22(17(4)11-14)24-23-13-21-18(5)25-26(19(21)6)20-9-8-15(2)16(3)12-20/h7-13,24H,1-6H3/b23-13+.
What are the key properties of N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline?
N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline has a molecular weight of 346.48 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dimethylaniline is sourced from PubChem (CID 126001450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).