4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole

C12H9ClF4N2 — CID 66438838

IUPAC4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
SMILESFc1cccc(Cn2ncc(CCl)c2C(F)(F)F)c1
InChIInChI=1S/C12H9ClF4N2/c13-5-9-6-18-19(11(9)12(15,16)17)7-8-2-1-3-10(14)4-8/h1-4,6H,5,7H2
InChIKeyAVMDUFWNAUXPGK-UHFFFAOYSA-N
MW292.66 g/mol
LogP3.83
Rot. Bonds3

About 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole

4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole (PubChem CID 66438838) has the molecular formula C12H9ClF4N2 and a molecular weight of 292.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
PubChem CID66438838
Molecular FormulaC12H9ClF4N2
Molecular Weight292.66 g/mol
Exact Mass292.04
IUPAC Name4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
SMILESFc1cccc(Cn2ncc(CCl)c2C(F)(F)F)c1
InChIInChI=1S/C12H9ClF4N2/c13-5-9-6-18-19(11(9)12(15,16)17)7-8-2-1-3-10(14)4-8/h1-4,6H,5,7H2
InChIKeyAVMDUFWNAUXPGK-UHFFFAOYSA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.66
LogP ≤ 53.83
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

2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
CID 115068562
[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
CID 63278587
5-bromo-1-[(3-fluorophenyl)methyl]pyrazol-4-ol
CID 117232569
[1-[(3-fluorophenyl)methyl]-5-propylpyrazol-4-yl]methanol
CID 66439220
4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole
CID 66436395
5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
CID 63279022
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole
CID 63279061
1-[(3-chlorophenyl)methyl]-6-fluoroindazole
CID 141202076
5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole
CID 66014899
4-(chloromethyl)-1-(3-fluorophenyl)-5-methylpyrazole
CID 66437732
3,5-bis(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]pyrazole
CID 19587106

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole (CID 66438838) is 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole is Fc1cccc(Cn2ncc(CCl)c2C(F)(F)F)c1.
What is the InChIKey of 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
The InChIKey is AVMDUFWNAUXPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N2/c13-5-9-6-18-19(11(9)12(15,16)17)7-8-2-1-3-10(14)4-8/h1-4,6H,5,7H2.
What are the key properties of 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole has a molecular weight of 292.66 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66438838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).