3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide

C12H13N5O4 — CID 19618602

IUPAC3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide
SMILESCc1cc([N+](=O)[O-])nn1COc1cccc(C(=O)NN)c1
InChIInChI=1S/C12H13N5O4/c1-8-5-11(17(19)20)15-16(8)7-21-10-4-2-3-9(6-10)12(18)14-13/h2-6H,7,13H2,1H3,(H,14,18)
InChIKeyXDBIUWHMSGNCHO-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.74
Rot. Bonds5

About 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide

3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide (PubChem CID 19618602) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide.

Molecular Properties

Compound Name3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide
PubChem CID19618602
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide
SMILESCc1cc([N+](=O)[O-])nn1COc1cccc(C(=O)NN)c1
InChIInChI=1S/C12H13N5O4/c1-8-5-11(17(19)20)15-16(8)7-21-10-4-2-3-9(6-10)12(18)14-13/h2-6H,7,13H2,1H3,(H,14,18)
InChIKeyXDBIUWHMSGNCHO-UHFFFAOYSA-N
XLogP0.74
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide?
The IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide (CID 19618602) is 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide.
What is the SMILES notation for 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide?
The canonical SMILES for 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide is Cc1cc([N+](=O)[O-])nn1COc1cccc(C(=O)NN)c1.
What is the InChIKey of 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide?
The InChIKey is XDBIUWHMSGNCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-8-5-11(17(19)20)15-16(8)7-21-10-4-2-3-9(6-10)12(18)14-13/h2-6H,7,13H2,1H3,(H,14,18).
What are the key properties of 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide?
3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide has a molecular weight of 291.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzohydrazide is sourced from PubChem (CID 19618602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).