2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline

C12H12F2N4O2 — CID 103828468

IUPAC2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
SMILESCn1cc(CCNc2c(F)cc([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C12H12F2N4O2/c1-17-7-8(6-16-17)2-3-15-12-10(13)4-9(18(19)20)5-11(12)14/h4-7,15H,2-3H2,1H3
InChIKeyINGXESLHJXAHGD-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.26
Rot. Bonds5

About 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline

2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline (PubChem CID 103828468) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
PubChem CID103828468
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
SMILESCn1cc(CCNc2c(F)cc([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C12H12F2N4O2/c1-17-7-8(6-16-17)2-3-15-12-10(13)4-9(18(19)20)5-11(12)14/h4-7,15H,2-3H2,1H3
InChIKeyINGXESLHJXAHGD-UHFFFAOYSA-N
XLogP2.26
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.26
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-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
CID 133434958
1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 78955231
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688833
3-hydrazinyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 80908372
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370
2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 114209108

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline (CID 103828468) is 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline is Cn1cc(CCNc2c(F)cc([N+](=O)[O-])cc2F)cn1.
What is the InChIKey of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
The InChIKey is INGXESLHJXAHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-17-7-8(6-16-17)2-3-15-12-10(13)4-9(18(19)20)5-11(12)14/h4-7,15H,2-3H2,1H3.
What are the key properties of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline has a molecular weight of 282.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 103828468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).