1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole

C11H9Cl2FN2 — CID 114859114

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole
SMILESFc1cc(Cl)ccc1Cn1cc(CCl)cn1
InChIInChI=1S/C11H9Cl2FN2/c12-4-8-5-15-16(6-8)7-9-1-2-10(13)3-11(9)14/h1-3,5-6H,4,7H2
InChIKeyJIIXERABHZSLRS-UHFFFAOYSA-N
MW259.11 g/mol
LogP3.46
Rot. Bonds3

About 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole

1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole (PubChem CID 114859114) has the molecular formula C11H9Cl2FN2 and a molecular weight of 259.11 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole
PubChem CID114859114
Molecular FormulaC11H9Cl2FN2
Molecular Weight259.11 g/mol
Exact Mass258.01
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole
SMILESFc1cc(Cl)ccc1Cn1cc(CCl)cn1
InChIInChI=1S/C11H9Cl2FN2/c12-4-8-5-15-16(6-8)7-9-1-2-10(13)3-11(9)14/h1-3,5-6H,4,7H2
InChIKeyJIIXERABHZSLRS-UHFFFAOYSA-N
XLogP3.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 53.46
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

4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]methanol
CID 62730183
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 55110682
[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194722
1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 114862489
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
CID 164658903
4-(chloromethyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62730205
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 105352551
[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 114859929
2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
CID 61036280

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole (CID 114859114) is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole is Fc1cc(Cl)ccc1Cn1cc(CCl)cn1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole?
The InChIKey is JIIXERABHZSLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2/c12-4-8-5-15-16(6-8)7-9-1-2-10(13)3-11(9)14/h1-3,5-6H,4,7H2.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole?
1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole has a molecular weight of 259.11 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole is sourced from PubChem (CID 114859114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).