3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C24H22N4O2 — CID 5234558

IUPAC3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1C=NNC(=O)c1cc(-c2ccc(C)c(C)c2)n[nH]1
InChIInChI=1S/C24H22N4O2/c1-15-8-9-18(12-16(15)2)21-13-22(27-26-21)24(29)28-25-14-20-19-7-5-4-6-17(19)10-11-23(20)30-3/h4-14H,1-3H3,(H,26,27)(H,28,29)
InChIKeyNEROIGXSNGEMEM-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.62
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 5234558) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID5234558
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1C=NNC(=O)c1cc(-c2ccc(C)c(C)c2)n[nH]1
InChIInChI=1S/C24H22N4O2/c1-15-8-9-18(12-16(15)2)21-13-22(27-26-21)24(29)28-25-14-20-19-7-5-4-6-17(19)10-11-23(20)30-3/h4-14H,1-3H3,(H,26,27)(H,28,29)
InChIKeyNEROIGXSNGEMEM-UHFFFAOYSA-N
XLogP4.62
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
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 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 5234558) is 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc2ccccc2c1C=NNC(=O)c1cc(-c2ccc(C)c(C)c2)n[nH]1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is NEROIGXSNGEMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-15-8-9-18(12-16(15)2)21-13-22(27-26-21)24(29)28-25-14-20-19-7-5-4-6-17(19)10-11-23(20)30-3/h4-14H,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5234558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).