3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline

C14H18FN3O2S — CID 84587885

IUPAC3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline
SMILESCc1cnn(-c2ccc(NCCCS(C)(=O)=O)cc2F)c1
InChIInChI=1S/C14H18FN3O2S/c1-11-9-17-18(10-11)14-5-4-12(8-13(14)15)16-6-3-7-21(2,19)20/h4-5,8-10,16H,3,6-7H2,1-2H3
InChIKeyDCXHWAUYPVCDJC-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.17
Rot. Bonds6

About 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline

3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline (PubChem CID 84587885) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline
PubChem CID84587885
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline
SMILESCc1cnn(-c2ccc(NCCCS(C)(=O)=O)cc2F)c1
InChIInChI=1S/C14H18FN3O2S/c1-11-9-17-18(10-11)14-5-4-12(8-13(14)15)16-6-3-7-21(2,19)20/h4-5,8-10,16H,3,6-7H2,1-2H3
InChIKeyDCXHWAUYPVCDJC-UHFFFAOYSA-N
XLogP2.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline (CID 84587885) is 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline is Cc1cnn(-c2ccc(NCCCS(C)(=O)=O)cc2F)c1.
What is the InChIKey of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is DCXHWAUYPVCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-11-9-17-18(10-11)14-5-4-12(8-13(14)15)16-6-3-7-21(2,19)20/h4-5,8-10,16H,3,6-7H2,1-2H3.
What are the key properties of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline?
3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 311.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 84587885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).