N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide

C13H14N4O4 — CID 841766

IUPACN-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H14N4O4/c1-21-12-4-2-10(3-5-12)6-14-13(18)9-16-8-11(7-15-16)17(19)20/h2-5,7-8H,6,9H2,1H3,(H,14,18)
InChIKeyNJNIKWGRPHVYOB-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.12
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 841766) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID841766
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H14N4O4/c1-21-12-4-2-10(3-5-12)6-14-13(18)9-16-8-11(7-15-16)17(19)20/h2-5,7-8H,6,9H2,1H3,(H,14,18)
InChIKeyNJNIKWGRPHVYOB-UHFFFAOYSA-N
XLogP1.12
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 841766) is N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide is COc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is NJNIKWGRPHVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-12-4-2-10(3-5-12)6-14-13(18)9-16-8-11(7-15-16)17(19)20/h2-5,7-8H,6,9H2,1H3,(H,14,18).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 290.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 841766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).