2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline

C13H16FN3 — CID 66009334

IUPAC2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline
SMILESCCCc1nn(C)cc1-c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FN3/c1-3-4-13-10(8-17(2)16-13)9-5-6-12(15)11(14)7-9/h5-8H,3-4,15H2,1-2H3
InChIKeyXMNMGDSIGBEYHT-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.76
Rot. Bonds3

About 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline

2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline (PubChem CID 66009334) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline
PubChem CID66009334
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline
SMILESCCCc1nn(C)cc1-c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FN3/c1-3-4-13-10(8-17(2)16-13)9-5-6-12(15)11(14)7-9/h5-8H,3-4,15H2,1-2H3
InChIKeyXMNMGDSIGBEYHT-UHFFFAOYSA-N
XLogP2.76
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.76
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 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline?
The IUPAC name of 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline (CID 66009334) is 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline?
The canonical SMILES for 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline is CCCc1nn(C)cc1-c1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline?
The InChIKey is XMNMGDSIGBEYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-3-4-13-10(8-17(2)16-13)9-5-6-12(15)11(14)7-9/h5-8H,3-4,15H2,1-2H3.
What are the key properties of 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline?
2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline has a molecular weight of 233.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline is sourced from PubChem (CID 66009334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).