N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C14H15N5O4 — CID 6887278

IUPACN-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1cccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C14H15N5O4/c1-10-6-13(19(21)22)17-18(10)9-14(20)16-15-8-11-4-3-5-12(7-11)23-2/h3-8H,9H2,1-2H3,(H,16,20)/b15-8+
InChIKeyKCSLGBAOAZOBDU-OVCLIPMQSA-N
MW317.31 g/mol
LogP1.26
Rot. Bonds6

About N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 6887278) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID6887278
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC NameN-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1cccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C14H15N5O4/c1-10-6-13(19(21)22)17-18(10)9-14(20)16-15-8-11-4-3-5-12(7-11)23-2/h3-8H,9H2,1-2H3,(H,16,20)/b15-8+
InChIKeyKCSLGBAOAZOBDU-OVCLIPMQSA-N
XLogP1.26
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 6887278) is N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is COc1cccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is KCSLGBAOAZOBDU-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-10-6-13(19(21)22)17-18(10)9-14(20)16-15-8-11-4-3-5-12(7-11)23-2/h3-8H,9H2,1-2H3,(H,16,20)/b15-8+.
What are the key properties of N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 317.31 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 6887278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).