N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C12H10ClN5O3 — CID 3572062

IUPACN-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1ccccc1Cl
InChIInChI=1S/C12H10ClN5O3/c13-11-4-2-1-3-9(11)5-14-16-12(19)8-17-7-10(6-15-17)18(20)21/h1-7H,8H2,(H,16,19)
InChIKeyIRDHFWXYKXUNPR-UHFFFAOYSA-N
MW307.70 g/mol
LogP1.60
Rot. Bonds5

About N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 3572062) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID3572062
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC NameN-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1ccccc1Cl
InChIInChI=1S/C12H10ClN5O3/c13-11-4-2-1-3-9(11)5-14-16-12(19)8-17-7-10(6-15-17)18(20)21/h1-7H,8H2,(H,16,19)
InChIKeyIRDHFWXYKXUNPR-UHFFFAOYSA-N
XLogP1.60
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 135688321
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 19660229
N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5434372
5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate
CID 1424223
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 6208748
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71658493
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5098169
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 3572062) is N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is IRDHFWXYKXUNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c13-11-4-2-1-3-9(11)5-14-16-12(19)8-17-7-10(6-15-17)18(20)21/h1-7H,8H2,(H,16,19).
What are the key properties of N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 307.70 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3572062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).