4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

C15H17N5O4 — CID 839890

IUPAC4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESCOc1ccc(C(=O)NN=C(C)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H17N5O4/c1-10(9-19-11(2)8-14(18-19)20(22)23)16-17-15(21)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)
InChIKeySZDIDIQDIXQRSG-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.91
Rot. Bonds6

About 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 839890) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID839890
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESCOc1ccc(C(=O)NN=C(C)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H17N5O4/c1-10(9-19-11(2)8-14(18-19)20(22)23)16-17-15(21)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)
InChIKeySZDIDIQDIXQRSG-UHFFFAOYSA-N
XLogP1.91
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.91
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 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (CID 839890) is 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is COc1ccc(C(=O)NN=C(C)Cn2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is SZDIDIQDIXQRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-10(9-19-11(2)8-14(18-19)20(22)23)16-17-15(21)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21).
What are the key properties of 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 331.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 839890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).