3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline

C12H14N4O2 — CID 54896383

IUPAC3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1cc(NCc2cn[nH]c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-5-11(3-4-12(8)16(17)18)13-6-10-7-14-15-9(10)2/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyQXSLCKCMKCVFNP-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.55
Rot. Bonds4

About 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline

3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 54896383) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID54896383
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1cc(NCc2cn[nH]c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-5-11(3-4-12(8)16(17)18)13-6-10-7-14-15-9(10)2/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyQXSLCKCMKCVFNP-UHFFFAOYSA-N
XLogP2.55
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.55
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

4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 106749219
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 60507459
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
CID 81310700
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline (CID 54896383) is 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline is Cc1cc(NCc2cn[nH]c2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is QXSLCKCMKCVFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-5-11(3-4-12(8)16(17)18)13-6-10-7-14-15-9(10)2/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 54896383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).