3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole

C16H18ClF3N2O — CID 70807948

IUPAC3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)CCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H18ClF3N2O/c1-15(2,3)6-7-23-13-5-4-10(17)8-11(13)12-9-14(22-21-12)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)
InChIKeyHGIRPEQBJGCTOD-UHFFFAOYSA-N
MW346.78 g/mol
LogP5.56
Rot. Bonds4

About 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole

3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 70807948) has the molecular formula C16H18ClF3N2O and a molecular weight of 346.78 g/mol. Its IUPAC name is 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole
PubChem CID70807948
Molecular FormulaC16H18ClF3N2O
Molecular Weight346.78 g/mol
Exact Mass346.11
IUPAC Name3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)CCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H18ClF3N2O/c1-15(2,3)6-7-23-13-5-4-10(17)8-11(13)12-9-14(22-21-12)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)
InChIKeyHGIRPEQBJGCTOD-UHFFFAOYSA-N
XLogP5.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.78
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole (CID 70807948) is 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole is CC(C)(C)CCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is HGIRPEQBJGCTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2O/c1-15(2,3)6-7-23-13-5-4-10(17)8-11(13)12-9-14(22-21-12)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole?
3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 346.78 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 70807948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).