N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide

C21H20ClN5O2 — CID 9179636

IUPACN'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H20ClN5O2/c1-14-8-10-17(11-9-14)24-20(28)21(29)25-23-12-18-15(2)26-27(19(18)22)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)/b23-12-
InChIKeyOLXXQUPZSGYPPJ-FMCGGJTJSA-N
MW409.88 g/mol
LogP3.29
Rot. Bonds5

About N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide

N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide (PubChem CID 9179636) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
PubChem CID9179636
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC NameN'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H20ClN5O2/c1-14-8-10-17(11-9-14)24-20(28)21(29)25-23-12-18-15(2)26-27(19(18)22)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)/b23-12-
InChIKeyOLXXQUPZSGYPPJ-FMCGGJTJSA-N
XLogP3.29
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071564
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 6905700
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518628
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316254
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
The IUPAC name of N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide (CID 9179636) is N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)N/N=C\c2c(C)nn(Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
The InChIKey is OLXXQUPZSGYPPJ-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-14-8-10-17(11-9-14)24-20(28)21(29)25-23-12-18-15(2)26-27(19(18)22)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)/b23-12-.
What are the key properties of N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide?
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide has a molecular weight of 409.88 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide is sourced from PubChem (CID 9179636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).