5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole

C21H21F3N2O — CID 141189686

IUPAC5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cccc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O/c1-14(2)17-12-25-26(19-10-5-4-9-18(19)21(22,23)24)20(17)13-27-16-8-6-7-15(3)11-16/h4-12,14H,13H2,1-3H3
InChIKeyGJFFRHLRZRGXFO-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.90
Rot. Bonds5

About 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole

5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole (PubChem CID 141189686) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
PubChem CID141189686
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESCc1cccc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O/c1-14(2)17-12-25-26(19-10-5-4-9-18(19)21(22,23)24)20(17)13-27-16-8-6-7-15(3)11-16/h4-12,14H,13H2,1-3H3
InChIKeyGJFFRHLRZRGXFO-UHFFFAOYSA-N
XLogP5.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole (CID 141189686) is 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole is Cc1cccc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is GJFFRHLRZRGXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-14(2)17-12-25-26(19-10-5-4-9-18(19)21(22,23)24)20(17)13-27-16-8-6-7-15(3)11-16/h4-12,14H,13H2,1-3H3.
What are the key properties of 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 374.41 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 141189686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).