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

C21H21F3N2O — CID 58733790

IUPAC4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCOc1ccc(CC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C21H21F3N2O/c1-14(12-16-4-10-19(27-3)11-5-16)20-13-26(25-15(20)2)18-8-6-17(7-9-18)21(22,23)24/h4-11,13-14H,12H2,1-3H3
InChIKeyPHDVSVVCQTVROJ-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.55
Rot. Bonds5

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

4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 58733790) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID58733790
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCOc1ccc(CC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C21H21F3N2O/c1-14(12-16-4-10-19(27-3)11-5-16)20-13-26(25-15(20)2)18-8-6-17(7-9-18)21(22,23)24/h4-11,13-14H,12H2,1-3H3
InChIKeyPHDVSVVCQTVROJ-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole (CID 58733790) is 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole is COc1ccc(CC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is PHDVSVVCQTVROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-14(12-16-4-10-19(27-3)11-5-16)20-13-26(25-15(20)2)18-8-6-17(7-9-18)21(22,23)24/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole?
4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 374.41 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)propan-2-yl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 58733790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).