3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine

C14H18N4O2 — CID 43547160

IUPAC3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine
SMILESCc1ccc(C(C)Nc2c(C)n[nH]c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-8-5-6-12(7-13(8)18(19)20)9(2)15-14-10(3)16-17-11(14)4/h5-7,9,15H,1-4H3,(H,16,17)
InChIKeyUTNKJVNEZKJICQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.42
Rot. Bonds4

About 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine

3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine (PubChem CID 43547160) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine
PubChem CID43547160
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine
SMILESCc1ccc(C(C)Nc2c(C)n[nH]c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-8-5-6-12(7-13(8)18(19)20)9(2)15-14-10(3)16-17-11(14)4/h5-7,9,15H,1-4H3,(H,16,17)
InChIKeyUTNKJVNEZKJICQ-UHFFFAOYSA-N
XLogP3.42
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine?
The IUPAC name of 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine (CID 43547160) is 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine.
What is the SMILES notation for 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine?
The canonical SMILES for 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine is Cc1ccc(C(C)Nc2c(C)n[nH]c2C)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine?
The InChIKey is UTNKJVNEZKJICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-8-5-6-12(7-13(8)18(19)20)9(2)15-14-10(3)16-17-11(14)4/h5-7,9,15H,1-4H3,(H,16,17).
What are the key properties of 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine?
3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine has a molecular weight of 274.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine is sourced from PubChem (CID 43547160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).