N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide

C21H22N6O3 — CID 25223978

IUPACN-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(/C=N/Nc2n[nH]c(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+
InChIKeyNIZPETVEBKMXKW-WSDLNYQXSA-N
MW406.45 g/mol
LogP3.38
Rot. Bonds7

About N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide

N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 25223978) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID25223978
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(/C=N/Nc2n[nH]c(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+
InChIKeyNIZPETVEBKMXKW-WSDLNYQXSA-N
XLogP3.38
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 25223978) is N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide is COc1ccc(/C=N/Nc2n[nH]c(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is NIZPETVEBKMXKW-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+.
What are the key properties of N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 25223978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).