N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine

C13H15N5O2 — CID 26722866

IUPACN,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine
SMILESCNc1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C)nn1C
InChIInChI=1S/C13H15N5O2/c1-9-12(13(14-2)17(3)16-9)15-8-10-4-6-11(7-5-10)18(19)20/h4-8,14H,1-3H3/b15-8+
InChIKeyPILMJTGHKNCWES-OVCLIPMQSA-N
MW273.30 g/mol
LogP2.43
Rot. Bonds4

About N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine

N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine (PubChem CID 26722866) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine.

Molecular Properties

Compound NameN,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine
PubChem CID26722866
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine
SMILESCNc1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C)nn1C
InChIInChI=1S/C13H15N5O2/c1-9-12(13(14-2)17(3)16-9)15-8-10-4-6-11(7-5-10)18(19)20/h4-8,14H,1-3H3/b15-8+
InChIKeyPILMJTGHKNCWES-OVCLIPMQSA-N
XLogP2.43
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine?
The IUPAC name of N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine (CID 26722866) is N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine.
What is the SMILES notation for N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine?
The canonical SMILES for N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine is CNc1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C)nn1C.
What is the InChIKey of N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine?
The InChIKey is PILMJTGHKNCWES-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-9-12(13(14-2)17(3)16-9)15-8-10-4-6-11(7-5-10)18(19)20/h4-8,14H,1-3H3/b15-8+.
What are the key properties of N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine?
N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine has a molecular weight of 273.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine is sourced from PubChem (CID 26722866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).