2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline

C10H9ClFN3 — CID 61036280

IUPAC2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C10H9ClFN3/c11-8-4-14-15(6-8)5-7-3-9(12)1-2-10(7)13/h1-4,6H,5,13H2
InChIKeyCRHRJKAXWILNTL-UHFFFAOYSA-N
MW225.65 g/mol
LogP2.31
Rot. Bonds2

About 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline

2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline (PubChem CID 61036280) has the molecular formula C10H9ClFN3 and a molecular weight of 225.65 g/mol. Its IUPAC name is 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
PubChem CID61036280
Molecular FormulaC10H9ClFN3
Molecular Weight225.65 g/mol
Exact Mass225.05
IUPAC Name2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C10H9ClFN3/c11-8-4-14-15(6-8)5-7-3-9(12)1-2-10(7)13/h1-4,6H,5,13H2
InChIKeyCRHRJKAXWILNTL-UHFFFAOYSA-N
XLogP2.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165472918
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 109375516
8-[(4-chloropyrazol-1-yl)methyl]-6-fluoroquinoline
CID 52731668
3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline
CID 61036281
1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-ol
CID 102622243
[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194722
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
1-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]propan-2-amine
CID 102620096
1-[(2-chloro-5-fluorophenyl)methyl]pyrazole-4-sulfonyl chloride
CID 102619521
1-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175103248
2-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338379
2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338336

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline (CID 61036280) is 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline is Nc1ccc(F)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline?
The InChIKey is CRHRJKAXWILNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3/c11-8-4-14-15(6-8)5-7-3-9(12)1-2-10(7)13/h1-4,6H,5,13H2.
What are the key properties of 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline?
2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline has a molecular weight of 225.65 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 61036280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).