4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one

C21H17F4N5O2 — CID 155721457

IUPAC4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1c1nc(-c2ccc(C(C)(F)F)cc2)n[nH]1
InChIInChI=1S/C21H17F4N5O2/c1-11-16(19(31)30(29-11)14-7-9-15(10-8-14)32-20(22)23)18-26-17(27-28-18)12-3-5-13(6-4-12)21(2,24)25/h3-10,16,20H,1-2H3,(H,26,27,28)
InChIKeyHFAHWKMYJSVDLW-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.69
Rot. Bonds6

About 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one

4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 155721457) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID155721457
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1c1nc(-c2ccc(C(C)(F)F)cc2)n[nH]1
InChIInChI=1S/C21H17F4N5O2/c1-11-16(19(31)30(29-11)14-7-9-15(10-8-14)32-20(22)23)18-26-17(27-28-18)12-3-5-13(6-4-12)21(2,24)25/h3-10,16,20H,1-2H3,(H,26,27,28)
InChIKeyHFAHWKMYJSVDLW-UHFFFAOYSA-N
XLogP4.69
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one (CID 155721457) is 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1c1nc(-c2ccc(C(C)(F)F)cc2)n[nH]1.
What is the InChIKey of 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is HFAHWKMYJSVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c1-11-16(19(31)30(29-11)14-7-9-15(10-8-14)32-20(22)23)18-26-17(27-28-18)12-3-5-13(6-4-12)21(2,24)25/h3-10,16,20H,1-2H3,(H,26,27,28).
What are the key properties of 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 447.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,1-difluoroethyl)phenyl]-1H-1,2,4-triazol-5-yl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 155721457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).