3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole

C13H14ClFN2 — CID 82871988

IUPAC3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole
SMILESCn1ccc(CC(CCl)c2ccccc2F)n1
InChIInChI=1S/C13H14ClFN2/c1-17-7-6-11(16-17)8-10(9-14)12-4-2-3-5-13(12)15/h2-7,10H,8-9H2,1H3
InChIKeyYYSKEPZHHICOQE-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.12
Rot. Bonds4

About 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole

3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole (PubChem CID 82871988) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole
PubChem CID82871988
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole
SMILESCn1ccc(CC(CCl)c2ccccc2F)n1
InChIInChI=1S/C13H14ClFN2/c1-17-7-6-11(16-17)8-10(9-14)12-4-2-3-5-13(12)15/h2-7,10H,8-9H2,1H3
InChIKeyYYSKEPZHHICOQE-UHFFFAOYSA-N
XLogP3.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole
CID 82871989
2-(2-fluorophenyl)-3-(1-methylpyrazol-3-yl)propan-1-ol
CID 82872185
N-ethyl-2-(2-fluorophenyl)-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82871545
2-(2-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82872011
4-[3-chloro-2-(2-fluorophenyl)propyl]-1,3-thiazole
CID 79454763
1-(2-bromo-3-fluorophenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025271
1-(3-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877940
1-(3-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869875
1-(2,6-difluorophenyl)-N-methyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 105025395
1-(2-chloro-6-fluorophenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025688
2-methyl-N-[2-(2-methylphenyl)-3-(1-methylpyrazol-3-yl)propyl]propan-2-amine
CID 82870120
1-(5-chloro-2-fluorophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 114886305

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
The IUPAC name of 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole (CID 82871988) is 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
The canonical SMILES for 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole is Cn1ccc(CC(CCl)c2ccccc2F)n1.
What is the InChIKey of 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
The InChIKey is YYSKEPZHHICOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-17-7-6-11(16-17)8-10(9-14)12-4-2-3-5-13(12)15/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole has a molecular weight of 252.72 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 82871988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).