5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

C17H12F5N3O — CID 137183382

IUPAC5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2ccc(Nc3ccc(F)c(F)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C17H12F5N3O/c1-25-16(17(20,21)22)8-14(24-25)11-4-2-10(7-15(11)26)23-9-3-5-12(18)13(19)6-9/h2-8,23,26H,1H3
InChIKeyAMGLSEHEKYXHCH-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.83
Rot. Bonds3

About 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (PubChem CID 137183382) has the molecular formula C17H12F5N3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
PubChem CID137183382
Molecular FormulaC17H12F5N3O
Molecular Weight369.29 g/mol
Exact Mass369.09
IUPAC Name5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2ccc(Nc3ccc(F)c(F)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C17H12F5N3O/c1-25-16(17(20,21)22)8-14(24-25)11-4-2-10(7-15(11)26)23-9-3-5-12(18)13(19)6-9/h2-8,23,26H,1H3
InChIKeyAMGLSEHEKYXHCH-UHFFFAOYSA-N
XLogP4.83
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzyl-3-phenyl-1H-pyrazol-5-yl)phenol
CID 2380220
2-[1-Methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol
CID 972477
2-(5-Methyl-1-phenyl-pyrazol-3-yl)phenol
CID 135465497
2-[1-Phenyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 4036145
2-[1-Phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenol
CID 172471536
2-[2-(2-Fluorophenyl)pyrazol-3-yl]phenol
CID 135465517
2-[3-[4-(dimethylamino)phenyl]-1H-pyrazol-5-yl]-5-fluorophenol
CID 139187835
6-(1-Methyl-5-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)cyclohexa-2,4-dien-1-one
CID 135853035
2-[3-[4-(dimethylamino)phenyl]-1H-pyrazol-5-yl]phenol
CID 135926264
2-(1-Methyl-3-phenylpyrazol-5-yl)phenol
CID 137043649
2-[1-phenyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-5-yl]phenol
CID 1299057
2-[1-[2-(Trifluoromethyl)phenyl]pyrazol-3-yl]phenol
CID 135465493

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The IUPAC name of 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (CID 137183382) is 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.
What is the SMILES notation for 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The canonical SMILES for 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is Cn1nc(-c2ccc(Nc3ccc(F)c(F)c3)cc2O)cc1C(F)(F)F.
What is the InChIKey of 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The InChIKey is AMGLSEHEKYXHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O/c1-25-16(17(20,21)22)8-14(24-25)11-4-2-10(7-15(11)26)23-9-3-5-12(18)13(19)6-9/h2-8,23,26H,1H3.
What are the key properties of 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol has a molecular weight of 369.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is sourced from PubChem (CID 137183382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).