N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine

C12H14N4O2 — CID 43533031

IUPACN-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-9-11(16(17)18)12(15(2)14-9)13-8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
InChIKeySXIONVHRHONFRM-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.25
Rot. Bonds4

About N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine

N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 43533031) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID43533031
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-9-11(16(17)18)12(15(2)14-9)13-8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
InChIKeySXIONVHRHONFRM-UHFFFAOYSA-N
XLogP2.25
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine (CID 43533031) is N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is SXIONVHRHONFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-11(16(17)18)12(15(2)14-9)13-8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3.
What are the key properties of N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine?
N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 246.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 43533031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).