4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline

C14H18FN3 — CID 171906285

IUPAC4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
SMILESCCCCn1cc(-c2ccc(N)c(C)c2F)cn1
InChIInChI=1S/C14H18FN3/c1-3-4-7-18-9-11(8-17-18)12-5-6-13(16)10(2)14(12)15/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyQBUDDRBXHUWINW-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.38
Rot. Bonds4

About 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline

4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline (PubChem CID 171906285) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline.

Molecular Properties

Compound Name4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
PubChem CID171906285
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
SMILESCCCCn1cc(-c2ccc(N)c(C)c2F)cn1
InChIInChI=1S/C14H18FN3/c1-3-4-7-18-9-11(8-17-18)12-5-6-13(16)10(2)14(12)15/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyQBUDDRBXHUWINW-UHFFFAOYSA-N
XLogP3.38
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline?
The IUPAC name of 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline (CID 171906285) is 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline.
What is the SMILES notation for 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline?
The canonical SMILES for 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline is CCCCn1cc(-c2ccc(N)c(C)c2F)cn1.
What is the InChIKey of 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline?
The InChIKey is QBUDDRBXHUWINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-3-4-7-18-9-11(8-17-18)12-5-6-13(16)10(2)14(12)15/h5-6,8-9H,3-4,7,16H2,1-2H3.
What are the key properties of 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline?
4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline has a molecular weight of 247.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline is sourced from PubChem (CID 171906285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).