2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide

C25H25N5O — CID 6874891

IUPAC2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C
InChIInChI=1S/C25H25N5O/c1-15-10-11-19(12-16(15)2)24-13-21(20-8-6-7-9-23(20)27-24)25(31)28-26-14-22-17(3)29-30(5)18(22)4/h6-14H,1-5H3,(H,28,31)/b26-14+
InChIKeyGFYCEPSQIJWBML-VULFUBBASA-N
MW411.51 g/mol
LogP4.63
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide

2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide (PubChem CID 6874891) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide
PubChem CID6874891
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C
InChIInChI=1S/C25H25N5O/c1-15-10-11-19(12-16(15)2)24-13-21(20-8-6-7-9-23(20)27-24)25(31)28-26-14-22-17(3)29-30(5)18(22)4/h6-14H,1-5H3,(H,28,31)/b26-14+
InChIKeyGFYCEPSQIJWBML-VULFUBBASA-N
XLogP4.63
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide (CID 6874891) is 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is GFYCEPSQIJWBML-VULFUBBASA-N. The full InChI is InChI=1S/C25H25N5O/c1-15-10-11-19(12-16(15)2)24-13-21(20-8-6-7-9-23(20)27-24)25(31)28-26-14-22-17(3)29-30(5)18(22)4/h6-14H,1-5H3,(H,28,31)/b26-14+.
What are the key properties of 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide?
2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6874891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).