3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline

C11H10F2N4O2 — CID 82873420

IUPAC3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1ccc(CNc2cc(F)cc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H10F2N4O2/c1-16-3-2-8(15-16)6-14-10-5-7(12)4-9(13)11(10)17(18)19/h2-5,14H,6H2,1H3
InChIKeyFUEDAYCBZMZMOF-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.22
Rot. Bonds4

About 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline

3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline (PubChem CID 82873420) has the molecular formula C11H10F2N4O2 and a molecular weight of 268.22 g/mol. Its IUPAC name is 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
PubChem CID82873420
Molecular FormulaC11H10F2N4O2
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1ccc(CNc2cc(F)cc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H10F2N4O2/c1-16-3-2-8(15-16)6-14-10-5-7(12)4-9(13)11(10)17(18)19/h2-5,14H,6H2,1H3
InChIKeyFUEDAYCBZMZMOF-UHFFFAOYSA-N
XLogP2.22
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.22
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

3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151
2,3,5-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866486
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline
CID 114700950
4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866817
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
3,5-difluoro-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 113325525

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline (CID 82873420) is 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline is Cn1ccc(CNc2cc(F)cc(F)c2[N+](=O)[O-])n1.
What is the InChIKey of 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is FUEDAYCBZMZMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2/c1-16-3-2-8(15-16)6-14-10-5-7(12)4-9(13)11(10)17(18)19/h2-5,14H,6H2,1H3.
What are the key properties of 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline has a molecular weight of 268.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 82873420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).