N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide

C22H23ClN4O2 — CID 9316254

IUPACN-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2c(C)nn(Cc3ccccc3)c2Cl)cc1C
InChIInChI=1S/C22H23ClN4O2/c1-15-9-10-19(11-16(15)2)29-14-21(28)25-24-12-20-17(3)26-27(22(20)23)13-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,28)/b24-12-
InChIKeyDUWAPCZQMJVISY-MSXFZWOLSA-N
MW410.91 g/mol
LogP4.04
Rot. Bonds7

About N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide

N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 9316254) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID9316254
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2c(C)nn(Cc3ccccc3)c2Cl)cc1C
InChIInChI=1S/C22H23ClN4O2/c1-15-9-10-19(11-16(15)2)29-14-21(28)25-24-12-20-17(3)26-27(22(20)23)13-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,28)/b24-12-
InChIKeyDUWAPCZQMJVISY-MSXFZWOLSA-N
XLogP4.04
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.04
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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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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 1128810
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5443754
N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 166435192
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5334294
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135648428
2-(3,4-dimethylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135479490
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 46662584
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 5445787

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide (CID 9316254) is N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)N/N=C\c2c(C)nn(Cc3ccccc3)c2Cl)cc1C.
What is the InChIKey of N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is DUWAPCZQMJVISY-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15-9-10-19(11-16(15)2)29-14-21(28)25-24-12-20-17(3)26-27(22(20)23)13-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,28)/b24-12-.
What are the key properties of N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 410.91 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 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]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 9316254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).