5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C18H12ClF6N3O — CID 155402509

IUPAC5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)ccc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H12ClF6N3O/c19-13-4-2-10(6-12(13)17(20,21)22)26-8-9-1-3-11(15(29)5-9)14-7-16(28-27-14)18(23,24)25/h1-7,26,29H,8H2,(H,27,28)
InChIKeyVWLLUXCJABHTCX-UHFFFAOYSA-N
MW435.76 g/mol
LogP6.09
Rot. Bonds4

About 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 155402509) has the molecular formula C18H12ClF6N3O and a molecular weight of 435.76 g/mol. Its IUPAC name is 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID155402509
Molecular FormulaC18H12ClF6N3O
Molecular Weight435.76 g/mol
Exact Mass435.06
IUPAC Name5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)ccc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H12ClF6N3O/c19-13-4-2-10(6-12(13)17(20,21)22)26-8-9-1-3-11(15(29)5-9)14-7-16(28-27-14)18(23,24)25/h1-7,26,29H,8H2,(H,27,28)
InChIKeyVWLLUXCJABHTCX-UHFFFAOYSA-N
XLogP6.09
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]-5-methylphenol
CID 698916
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779184
5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183361
5-[(4-chlorophenyl)methylamino]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183369
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402268
3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402273
5-[[4-Chloro-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402278
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402304
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402351
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 155402422
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402441
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 155402475

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 155402509) is 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1cc(CNc2ccc(Cl)c(C(F)(F)F)c2)ccc1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is VWLLUXCJABHTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6N3O/c19-13-4-2-10(6-12(13)17(20,21)22)26-8-9-1-3-11(15(29)5-9)14-7-16(28-27-14)18(23,24)25/h1-7,26,29H,8H2,(H,27,28).
What are the key properties of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 435.76 g/mol, XLogP of 6.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 155402509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).