2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide

C15H18N4O4 — CID 841200

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H18N4O4/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)16-8-12-6-4-5-7-13(12)23-3/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyKCTPIFWGKISMHY-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.73
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 841200) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID841200
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H18N4O4/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)16-8-12-6-4-5-7-13(12)23-3/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyKCTPIFWGKISMHY-UHFFFAOYSA-N
XLogP1.73
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.73
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide (CID 841200) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is KCTPIFWGKISMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)16-8-12-6-4-5-7-13(12)23-3/h4-7H,8-9H2,1-3H3,(H,16,20).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 318.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 841200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).