4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline

C13H15FN4O3 — CID 104705481

IUPAC4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCOc1c(CNc2ccc(F)cc2[N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C13H15FN4O3/c1-8-10(13(21-3)17(2)16-8)7-15-11-5-4-9(14)6-12(11)18(19)20/h4-6,15H,7H2,1-3H3
InChIKeyQVPKBNNBDKFNIW-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.40
Rot. Bonds5

About 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline

4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline (PubChem CID 104705481) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
PubChem CID104705481
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCOc1c(CNc2ccc(F)cc2[N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C13H15FN4O3/c1-8-10(13(21-3)17(2)16-8)7-15-11-5-4-9(14)6-12(11)18(19)20/h4-6,15H,7H2,1-3H3
InChIKeyQVPKBNNBDKFNIW-UHFFFAOYSA-N
XLogP2.40
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
CID 133445731
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 104624437
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
CID 104815786
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79523892
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanylaniline
CID 115884163
6-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 86791062
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline (CID 104705481) is 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline is COc1c(CNc2ccc(F)cc2[N+](=O)[O-])c(C)nn1C.
What is the InChIKey of 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is QVPKBNNBDKFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-8-10(13(21-3)17(2)16-8)7-15-11-5-4-9(14)6-12(11)18(19)20/h4-6,15H,7H2,1-3H3.
What are the key properties of 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline?
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 294.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 104705481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).