1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole

C20H18ClF3N2O — CID 169320355

IUPAC1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole
SMILESCc1cc(-c2cccc(CO[C@H](C)C(F)(F)F)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H18ClF3N2O/c1-13-10-19(26(25-13)18-8-6-17(21)7-9-18)16-5-3-4-15(11-16)12-27-14(2)20(22,23)24/h3-11,14H,12H2,1-2H3/t14-/m1/s1
InChIKeyCLPYDELYBFGMJV-CQSZACIVSA-N
MW394.82 g/mol
LogP5.97
Rot. Bonds5

About 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole

1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole (PubChem CID 169320355) has the molecular formula C20H18ClF3N2O and a molecular weight of 394.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole
PubChem CID169320355
Molecular FormulaC20H18ClF3N2O
Molecular Weight394.82 g/mol
Exact Mass394.11
IUPAC Name1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole
SMILESCc1cc(-c2cccc(CO[C@H](C)C(F)(F)F)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H18ClF3N2O/c1-13-10-19(26(25-13)18-8-6-17(21)7-9-18)16-5-3-4-15(11-16)12-27-14(2)20(22,23)24/h3-11,14H,12H2,1-2H3/t14-/m1/s1
InChIKeyCLPYDELYBFGMJV-CQSZACIVSA-N
XLogP5.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.82
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole (CID 169320355) is 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole is Cc1cc(-c2cccc(CO[C@H](C)C(F)(F)F)c2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole?
The InChIKey is CLPYDELYBFGMJV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18ClF3N2O/c1-13-10-19(26(25-13)18-8-6-17(21)7-9-18)16-5-3-4-15(11-16)12-27-14(2)20(22,23)24/h3-11,14H,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole?
1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole has a molecular weight of 394.82 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole is sourced from PubChem (CID 169320355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).