3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline

C10H9ClFN3 — CID 43662509

IUPAC3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESFc1ccc(NCc2ccn[nH]2)cc1Cl
InChIInChI=1S/C10H9ClFN3/c11-9-5-7(1-2-10(9)12)13-6-8-3-4-14-15-8/h1-5,13H,6H2,(H,14,15)
InChIKeyXJWGUPHIJOHFFH-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.81
Rot. Bonds3

About 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline

3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 43662509) has the molecular formula C10H9ClFN3 and a molecular weight of 225.65 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID43662509
Molecular FormulaC10H9ClFN3
Molecular Weight225.65 g/mol
Exact Mass225.05
IUPAC Name3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESFc1ccc(NCc2ccn[nH]2)cc1Cl
InChIInChI=1S/C10H9ClFN3/c11-9-5-7(1-2-10(9)12)13-6-8-3-4-14-15-8/h1-5,13H,6H2,(H,14,15)
InChIKeyXJWGUPHIJOHFFH-UHFFFAOYSA-N
XLogP2.81
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline (CID 43662509) is 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline is Fc1ccc(NCc2ccn[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is XJWGUPHIJOHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3/c11-9-5-7(1-2-10(9)12)13-6-8-3-4-14-15-8/h1-5,13H,6H2,(H,14,15).
What are the key properties of 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline?
3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 225.65 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 43662509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).