2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine

C15H20N4O2 — CID 79490632

IUPAC2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2[nH]ncc2CNC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2/c1-10-5-6-11(7-13(10)19(20)21)14-12(9-17-18-14)8-16-15(2,3)4/h5-7,9,16H,8H2,1-4H3,(H,17,18)
InChIKeyZQSFBFMPAHOPJB-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.18
Rot. Bonds4

About 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine

2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 79490632) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
PubChem CID79490632
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2[nH]ncc2CNC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2/c1-10-5-6-11(7-13(10)19(20)21)14-12(9-17-18-14)8-16-15(2,3)4/h5-7,9,16H,8H2,1-4H3,(H,17,18)
InChIKeyZQSFBFMPAHOPJB-UHFFFAOYSA-N
XLogP3.18
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.18
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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Related Compounds

N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79485569
2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 42518974
N-[[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79485257
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
N-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79484927
N-[[5-[4-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79490434
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484672
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
N-[[5-(2-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79484926
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4653228
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
CID 24764108
N-[[5-(2-methyl-5-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484505

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (CID 79490632) is 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is Cc1ccc(-c2[nH]ncc2CNC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is ZQSFBFMPAHOPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10-5-6-11(7-13(10)19(20)21)14-12(9-17-18-14)8-16-15(2,3)4/h5-7,9,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 288.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79490632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).