N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine

C12H12N4O2 — CID 5211880

IUPACN-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine
SMILESCc1nn(N=Cc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-9-12(16(17)18)10(2)15(14-9)13-8-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyYHEFLWQCVKELFD-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.29
Rot. Bonds3

About N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine

N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine (PubChem CID 5211880) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine
PubChem CID5211880
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine
SMILESCc1nn(N=Cc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-9-12(16(17)18)10(2)15(14-9)13-8-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyYHEFLWQCVKELFD-UHFFFAOYSA-N
XLogP2.29
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine (CID 5211880) is N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine is Cc1nn(N=Cc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine?
The InChIKey is YHEFLWQCVKELFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-9-12(16(17)18)10(2)15(14-9)13-8-11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine?
N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine has a molecular weight of 244.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 5211880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).