5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C16H11ClF3N3O — CID 137183361

IUPAC5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1cc(Nc2ccc(Cl)cc2)ccc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H11ClF3N3O/c17-9-1-3-10(4-2-9)21-11-5-6-12(14(24)7-11)13-8-15(23-22-13)16(18,19)20/h1-8,21,24H,(H,22,23)
InChIKeyBTOJTJHOYLFUOQ-UHFFFAOYSA-N
MW353.73 g/mol
LogP5.20
Rot. Bonds3

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

5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 137183361) has the molecular formula C16H11ClF3N3O and a molecular weight of 353.73 g/mol. Its IUPAC name is 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID137183361
Molecular FormulaC16H11ClF3N3O
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1cc(Nc2ccc(Cl)cc2)ccc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H11ClF3N3O/c17-9-1-3-10(4-2-9)21-11-5-6-12(14(24)7-11)13-8-15(23-22-13)16(18,19)20/h1-8,21,24H,(H,22,23)
InChIKeyBTOJTJHOYLFUOQ-UHFFFAOYSA-N
XLogP5.20
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.73
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]phenol
CID 699643
2-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]phenol
CID 781212
4-Chloro-2-{5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-YL}phenol
CID 4671275
2-[3-[4-(dimethylamino)phenyl]-1H-pyrazol-5-yl]-5-fluorophenol
CID 139187835
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-[(3,5-diethyl-1H-pyrazol-4-yl)methyl]-4H-quinolin-7-ol
CID 67560741
4-[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 135540475
4-(1-(2-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)phenol
CID 136081961
5-(4-Chloroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183368
5-[(4-chlorophenyl)methylamino]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183369
5-[(4-Chlorophenyl)methylamino]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183370
5-amino-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183376
5-(3,4-difluoroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183378

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 137183361) is 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1cc(Nc2ccc(Cl)cc2)ccc1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is BTOJTJHOYLFUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O/c17-9-1-3-10(4-2-9)21-11-5-6-12(14(24)7-11)13-8-15(23-22-13)16(18,19)20/h1-8,21,24H,(H,22,23).
What are the key properties of 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 353.73 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 137183361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).