3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole

C17H12ClF3N2O — CID 118141941

IUPAC3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCOc1ccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3N2O/c1-24-13-8-4-10(5-9-13)14-15(11-2-6-12(18)7-3-11)22-23-16(14)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyHWGMPOPOQOPLLU-UHFFFAOYSA-N
MW352.74 g/mol
LogP5.42
Rot. Bonds3

About 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole

3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 118141941) has the molecular formula C17H12ClF3N2O and a molecular weight of 352.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID118141941
Molecular FormulaC17H12ClF3N2O
Molecular Weight352.74 g/mol
Exact Mass352.06
IUPAC Name3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCOc1ccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3N2O/c1-24-13-8-4-10(5-9-13)14-15(11-2-6-12(18)7-3-11)22-23-16(14)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyHWGMPOPOQOPLLU-UHFFFAOYSA-N
XLogP5.42
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.74
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 118141941) is 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole is COc1ccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is HWGMPOPOQOPLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O/c1-24-13-8-4-10(5-9-13)14-15(11-2-6-12(18)7-3-11)22-23-16(14)17(19,20)21/h2-9H,1H3,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 352.74 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 118141941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).