4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole

C14H11Cl2F3N2 — CID 91546786

IUPAC4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1-c1ccc(C2CC2(Cl)Cl)cc1
InChIInChI=1S/C14H11Cl2F3N2/c1-7-11(12(21-20-7)14(17,18)19)9-4-2-8(3-5-9)10-6-13(10,15)16/h2-5,10H,6H2,1H3,(H,20,21)
InChIKeyRIXIGZMLBFWBMK-UHFFFAOYSA-N
MW335.16 g/mol
LogP5.07
Rot. Bonds2

About 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole

4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 91546786) has the molecular formula C14H11Cl2F3N2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID91546786
Molecular FormulaC14H11Cl2F3N2
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1-c1ccc(C2CC2(Cl)Cl)cc1
InChIInChI=1S/C14H11Cl2F3N2/c1-7-11(12(21-20-7)14(17,18)19)9-4-2-8(3-5-9)10-6-13(10,15)16/h2-5,10H,6H2,1H3,(H,20,21)
InChIKeyRIXIGZMLBFWBMK-UHFFFAOYSA-N
XLogP5.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.16
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole (CID 91546786) is 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole is Cc1[nH]nc(C(F)(F)F)c1-c1ccc(C2CC2(Cl)Cl)cc1.
What is the InChIKey of 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is RIXIGZMLBFWBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N2/c1-7-11(12(21-20-7)14(17,18)19)9-4-2-8(3-5-9)10-6-13(10,15)16/h2-5,10H,6H2,1H3,(H,20,21).
What are the key properties of 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 335.16 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dichlorocyclopropyl)phenyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 91546786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).