2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline

C13H14F2N4O2 — CID 115990549

IUPAC2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H14F2N4O2/c1-8-9(7-18(2)17-8)6-16-12-4-3-10(19(20)21)5-11(12)13(14)15/h3-5,7,13,16H,6H2,1-2H3
InChIKeyJLDIIJLPOAULKS-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.19
Rot. Bonds5

About 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline

2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 115990549) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID115990549
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H14F2N4O2/c1-8-9(7-18(2)17-8)6-16-12-4-3-10(19(20)21)5-11(12)13(14)15/h3-5,7,13,16H,6H2,1-2H3
InChIKeyJLDIIJLPOAULKS-UHFFFAOYSA-N
XLogP3.19
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 75455191
2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
CID 43781643
2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 63735296
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63750445
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 115989337
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 63749883
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline (CID 115990549) is 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline is Cc1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is JLDIIJLPOAULKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-8-9(7-18(2)17-8)6-16-12-4-3-10(19(20)21)5-11(12)13(14)15/h3-5,7,13,16H,6H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 296.28 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 115990549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).