3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline

C13H15FN4O2 — CID 107334720

IUPAC3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H15FN4O2/c1-2-3-17-9-10(8-16-17)7-15-12-4-11(14)5-13(6-12)18(19)20/h4-6,8-9,15H,2-3,7H2,1H3
InChIKeyFYMRNYKOHGZNFA-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.95
Rot. Bonds6

About 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline

3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 107334720) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID107334720
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H15FN4O2/c1-2-3-17-9-10(8-16-17)7-15-12-4-11(14)5-13(6-12)18(19)20/h4-6,8-9,15H,2-3,7H2,1H3
InChIKeyFYMRNYKOHGZNFA-UHFFFAOYSA-N
XLogP2.95
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 107334720) is 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is FYMRNYKOHGZNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-3-17-9-10(8-16-17)7-15-12-4-11(14)5-13(6-12)18(19)20/h4-6,8-9,15H,2-3,7H2,1H3.
What are the key properties of 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 278.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 107334720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).