5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine

C13H16N4O2 — CID 3845662

IUPAC5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine
SMILESCc1[nH]nc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-8(2)10-4-6-11(7-5-10)14-13-12(17(18)19)9(3)15-16-13/h4-8H,1-3H3,(H2,14,15,16)
InChIKeyVUBZWPIJXSBBHR-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.49
Rot. Bonds4

About 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine

5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine (PubChem CID 3845662) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine
PubChem CID3845662
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine
SMILESCc1[nH]nc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-8(2)10-4-6-11(7-5-10)14-13-12(17(18)19)9(3)15-16-13/h4-8H,1-3H3,(H2,14,15,16)
InChIKeyVUBZWPIJXSBBHR-UHFFFAOYSA-N
XLogP3.49
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.49
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 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine (CID 3845662) is 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine is Cc1[nH]nc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
The InChIKey is VUBZWPIJXSBBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8(2)10-4-6-11(7-5-10)14-13-12(17(18)19)9(3)15-16-13/h4-8H,1-3H3,(H2,14,15,16).
What are the key properties of 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine has a molecular weight of 260.30 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 3845662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).