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

C12H13FN4O2 — CID 83089738

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
SMILESCc1nn(C)cc1CNc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN4O2/c1-8-9(7-16(2)15-8)6-14-10-3-4-12(17(18)19)11(13)5-10/h3-5,7,14H,6H2,1-2H3
InChIKeyNXPSGLUAKZTHDD-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.39
Rot. Bonds4

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline (PubChem CID 83089738) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
PubChem CID83089738
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
SMILESCc1nn(C)cc1CNc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN4O2/c1-8-9(7-16(2)15-8)6-14-10-3-4-12(17(18)19)11(13)5-10/h3-5,7,14H,6H2,1-2H3
InChIKeyNXPSGLUAKZTHDD-UHFFFAOYSA-N
XLogP2.39
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.39
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 115989333
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 115989525
N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 115991964
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
6-[(1,3-dimethylpyrazol-4-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 83090137

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline (CID 83089738) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline is Cc1nn(C)cc1CNc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
The InChIKey is NXPSGLUAKZTHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-8-9(7-16(2)15-8)6-14-10-3-4-12(17(18)19)11(13)5-10/h3-5,7,14H,6H2,1-2H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline is sourced from PubChem (CID 83089738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).