N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline

C12H13FN4O2 — CID 107334523

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline
SMILESCCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C12H13FN4O2/c1-2-16-8-9(7-15-16)6-14-11-3-10(13)4-12(5-11)17(18)19/h3-5,7-8,14H,2,6H2,1H3
InChIKeyBDMAPEBQEYZXFA-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.56
Rot. Bonds5

About N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline

N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline (PubChem CID 107334523) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline
PubChem CID107334523
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline
SMILESCCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C12H13FN4O2/c1-2-16-8-9(7-15-16)6-14-11-3-10(13)4-12(5-11)17(18)19/h3-5,7-8,14H,2,6H2,1H3
InChIKeyBDMAPEBQEYZXFA-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.56
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 N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline (CID 107334523) is N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline is CCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline?
The InChIKey is BDMAPEBQEYZXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-2-16-8-9(7-15-16)6-14-11-3-10(13)4-12(5-11)17(18)19/h3-5,7-8,14H,2,6H2,1H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline?
N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).