1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole

C15H17Cl2FN2 — CID 102859568

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2cccc(Cl)c2F)c1C
InChIInChI=1S/C15H17Cl2FN2/c1-4-12(16)14-9(2)19-20(10(14)3)8-11-6-5-7-13(17)15(11)18/h5-7,12H,4,8H2,1-3H3
InChIKeyPQJOQCLHXRWOQZ-UHFFFAOYSA-N
MW315.22 g/mol
LogP5.03
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole

1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole (PubChem CID 102859568) has the molecular formula C15H17Cl2FN2 and a molecular weight of 315.22 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
PubChem CID102859568
Molecular FormulaC15H17Cl2FN2
Molecular Weight315.22 g/mol
Exact Mass314.08
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2cccc(Cl)c2F)c1C
InChIInChI=1S/C15H17Cl2FN2/c1-4-12(16)14-9(2)19-20(10(14)3)8-11-6-5-7-13(17)15(11)18/h5-7,12H,4,8H2,1-3H3
InChIKeyPQJOQCLHXRWOQZ-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.22
LogP ≤ 55.03
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

1-[(5-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 103049913
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 104794815
1-[1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 107309902
4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
CID 63514750
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 62730646
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 62729737
1-[(3-chloro-2-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 102864092
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 79709594
1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 65326882
2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 107347654
4-(1-chloropropyl)-1-(2-methoxyethyl)-3,5-dimethylpyrazole
CID 62730924

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole (CID 102859568) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole is CCC(Cl)c1c(C)nn(Cc2cccc(Cl)c2F)c1C.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The InChIKey is PQJOQCLHXRWOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2FN2/c1-4-12(16)14-9(2)19-20(10(14)3)8-11-6-5-7-13(17)15(11)18/h5-7,12H,4,8H2,1-3H3.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole has a molecular weight of 315.22 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 102859568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).