5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline

C22H24N6O2 — CID 67460450

IUPAC5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline
SMILESCc1cc(-c2ccc(C)c(N)c2)n[nH]1.Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C11H11N3O2.C11H13N3/c1-7-3-4-9(6-11(7)14(15)16)10-5-8(2)12-13-10;1-7-3-4-9(6-10(7)12)11-5-8(2)13-14-11/h3-6H,1-2H3,(H,12,13);3-6H,12H2,1-2H3,(H,13,14)
InChIKeySCBYKGFKCVGYKD-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.88
Rot. Bonds3

About 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline

5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline (PubChem CID 67460450) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline.

Molecular Properties

Compound Name5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline
PubChem CID67460450
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline
SMILESCc1cc(-c2ccc(C)c(N)c2)n[nH]1.Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C11H11N3O2.C11H13N3/c1-7-3-4-9(6-11(7)14(15)16)10-5-8(2)12-13-10;1-7-3-4-9(6-10(7)12)11-5-8(2)13-14-11/h3-6H,1-2H3,(H,12,13);3-6H,12H2,1-2H3,(H,13,14)
InChIKeySCBYKGFKCVGYKD-UHFFFAOYSA-N
XLogP4.88
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline?
The IUPAC name of 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline (CID 67460450) is 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline.
What is the SMILES notation for 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline?
The canonical SMILES for 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline is Cc1cc(-c2ccc(C)c(N)c2)n[nH]1.Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline?
The InChIKey is SCBYKGFKCVGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C11H13N3/c1-7-3-4-9(6-11(7)14(15)16)10-5-8(2)12-13-10;1-7-3-4-9(6-10(7)12)11-5-8(2)13-14-11/h3-6H,1-2H3,(H,12,13);3-6H,12H2,1-2H3,(H,13,14).
What are the key properties of 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline?
5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline has a molecular weight of 404.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1H-pyrazol-3-yl)aniline is sourced from PubChem (CID 67460450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).