2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol

C19H16ClF3N2O2 — CID 166451247

IUPAC2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol
SMILESCC(C)Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-10(2)27-13-7-8-14(15(26)9-13)17-16(11-3-5-12(20)6-4-11)18(25-24-17)19(21,22)23/h3-10,26H,1-2H3,(H,24,25)
InChIKeyBUJHLIDQXVLVCK-UHFFFAOYSA-N
MW396.80 g/mol
LogP5.91
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol

2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol (PubChem CID 166451247) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol
PubChem CID166451247
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol
SMILESCC(C)Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-10(2)27-13-7-8-14(15(26)9-13)17-16(11-3-5-12(20)6-4-11)18(25-24-17)19(21,22)23/h3-10,26H,1-2H3,(H,24,25)
InChIKeyBUJHLIDQXVLVCK-UHFFFAOYSA-N
XLogP5.91
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol (CID 166451247) is 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol is CC(C)Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol?
The InChIKey is BUJHLIDQXVLVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c1-10(2)27-13-7-8-14(15(26)9-13)17-16(11-3-5-12(20)6-4-11)18(25-24-17)19(21,22)23/h3-10,26H,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol?
2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol has a molecular weight of 396.80 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-propan-2-yloxyphenol is sourced from PubChem (CID 166451247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).