1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole

C14H14ClF3N2 — CID 142754162

IUPAC1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1C(Cl)C(F)(F)F
InChIInChI=1S/C14H14ClF3N2/c1-9-12(13(15)14(16,17)18)10(2)20(19-9)8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
InChIKeyAMAGOKONFBPOFF-UHFFFAOYSA-N
MW302.73 g/mol
LogP4.39
Rot. Bonds3

About 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole

1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole (PubChem CID 142754162) has the molecular formula C14H14ClF3N2 and a molecular weight of 302.73 g/mol. Its IUPAC name is 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole
PubChem CID142754162
Molecular FormulaC14H14ClF3N2
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1C(Cl)C(F)(F)F
InChIInChI=1S/C14H14ClF3N2/c1-9-12(13(15)14(16,17)18)10(2)20(19-9)8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
InChIKeyAMAGOKONFBPOFF-UHFFFAOYSA-N
XLogP4.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 54.39
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-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium
CID 7131708
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 2989763
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63275185
(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium
CID 56760721
1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole
CID 53491199
1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62728577
4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole
CID 107887222
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
CID 63514750

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole (CID 142754162) is 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole is Cc1nn(Cc2ccccc2)c(C)c1C(Cl)C(F)(F)F.
What is the InChIKey of 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole?
The InChIKey is AMAGOKONFBPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2/c1-9-12(13(15)14(16,17)18)10(2)20(19-9)8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3.
What are the key properties of 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole?
1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole has a molecular weight of 302.73 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 142754162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).