3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole

C13H13F3N2O — CID 142669971

IUPAC3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C13H13F3N2O/c1-2-7-19-10-5-3-9(4-6-10)11-8-12(18-17-11)13(14,15)16/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyZAKYFVVOARQFRE-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.88
Rot. Bonds4

About 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole

3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 142669971) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID142669971
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C13H13F3N2O/c1-2-7-19-10-5-3-9(4-6-10)11-8-12(18-17-11)13(14,15)16/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyZAKYFVVOARQFRE-UHFFFAOYSA-N
XLogP3.88
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
1-(1,1-difluoroethyl)-4-(4-propoxyphenyl)benzene
CID 23188574
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
CID 132560374
N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847474
2-(4-propoxyphenyl)-N-propylpyridin-4-amine
CID 102824748
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252
5-chloro-3-(4-propoxyphenyl)-1,2-oxazole
CID 80646468
4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 106520742
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]benzotriazole
CID 164522408

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 142669971) is 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole is CCCOc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is ZAKYFVVOARQFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-2-7-19-10-5-3-9(4-6-10)11-8-12(18-17-11)13(14,15)16/h3-6,8H,2,7H2,1H3,(H,17,18).
What are the key properties of 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 270.25 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 142669971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).