3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline

C10H10FN3S — CID 61384618

IUPAC3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCn1cc(Sc2cc(N)cc(F)c2)cn1
InChIInChI=1S/C10H10FN3S/c1-14-6-10(5-13-14)15-9-3-7(11)2-8(12)4-9/h2-6H,12H2,1H3
InChIKeyNWRXCMUTCMYOQZ-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.29
Rot. Bonds2

About 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline

3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline (PubChem CID 61384618) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline
PubChem CID61384618
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCn1cc(Sc2cc(N)cc(F)c2)cn1
InChIInChI=1S/C10H10FN3S/c1-14-6-10(5-13-14)15-9-3-7(11)2-8(12)4-9/h2-6H,12H2,1H3
InChIKeyNWRXCMUTCMYOQZ-UHFFFAOYSA-N
XLogP2.29
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline?
The IUPAC name of 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline (CID 61384618) is 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline.
What is the SMILES notation for 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline?
The canonical SMILES for 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline is Cn1cc(Sc2cc(N)cc(F)c2)cn1.
What is the InChIKey of 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline?
The InChIKey is NWRXCMUTCMYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-14-6-10(5-13-14)15-9-3-7(11)2-8(12)4-9/h2-6H,12H2,1H3.
What are the key properties of 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline?
3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline has a molecular weight of 223.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline is sourced from PubChem (CID 61384618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).