N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide

C21H22ClN5O2 — CID 6892678

IUPACN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)N/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H22ClN5O2/c1-15-19(21(22)27(26-15)14-16-6-4-3-5-7-16)12-24-25-20(28)13-23-17-8-10-18(29-2)11-9-17/h3-12,23H,13-14H2,1-2H3,(H,25,28)/b24-12+
InChIKeyJHQHGRRRSWDLDT-WYMPLXKRSA-N
MW411.89 g/mol
LogP3.46
Rot. Bonds8

About N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide

N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide (PubChem CID 6892678) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide
PubChem CID6892678
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)N/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H22ClN5O2/c1-15-19(21(22)27(26-15)14-16-6-4-3-5-7-16)12-24-25-20(28)13-23-17-8-10-18(29-2)11-9-17/h3-12,23H,13-14H2,1-2H3,(H,25,28)/b24-12+
InChIKeyJHQHGRRRSWDLDT-WYMPLXKRSA-N
XLogP3.46
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide?
The IUPAC name of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide (CID 6892678) is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide.
What is the SMILES notation for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide?
The canonical SMILES for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide is COc1ccc(NCC(=O)N/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide?
The InChIKey is JHQHGRRRSWDLDT-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-15-19(21(22)27(26-15)14-16-6-4-3-5-7-16)12-24-25-20(28)13-23-17-8-10-18(29-2)11-9-17/h3-12,23H,13-14H2,1-2H3,(H,25,28)/b24-12+.
What are the key properties of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide?
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide has a molecular weight of 411.89 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(4-methoxyanilino)acetamide is sourced from PubChem (CID 6892678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).