2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C21H20F5N5O3 — CID 153406700

IUPAC2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnn(C(F)F)c2)c1=O)C(C)(C)O
InChIInChI=1S/C21H20F5N5O3/c1-11(20(2,3)34)28-17(32)15-8-16(12-4-6-13(7-5-12)21(24,25)26)29-31(18(15)33)14-9-27-30(10-14)19(22)23/h4-11,19,34H,1-3H3,(H,28,32)/t11-/m0/s1
InChIKeyKGSZAUZWUDHHKB-NSHDSACASA-N
MW485.41 g/mol
LogP3.40
Rot. Bonds6

About 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 153406700) has the molecular formula C21H20F5N5O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID153406700
Molecular FormulaC21H20F5N5O3
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Name2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnn(C(F)F)c2)c1=O)C(C)(C)O
InChIInChI=1S/C21H20F5N5O3/c1-11(20(2,3)34)28-17(32)15-8-16(12-4-6-13(7-5-12)21(24,25)26)29-31(18(15)33)14-9-27-30(10-14)19(22)23/h4-11,19,34H,1-3H3,(H,28,32)/t11-/m0/s1
InChIKeyKGSZAUZWUDHHKB-NSHDSACASA-N
XLogP3.40
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135303744
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
6-(4-chlorophenyl)-2-[1-(difluoromethyl)pyrazol-4-yl]-3-oxo-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyridazine-4-carboxamide
CID 155351324
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411212
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142410936
3-oxo-2-pyridin-3-yl-N-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303973
N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303743
2-(5-fluoro-3-pyridinyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 142410895
6-(4-chlorophenyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-2-(1,2-thiazol-4-yl)pyridazine-4-carboxamide
CID 142411098
N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 149032180
2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175383185
3-oxo-2-pyridin-3-yl-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413296

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 153406700) is 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is C[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnn(C(F)F)c2)c1=O)C(C)(C)O.
What is the InChIKey of 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is KGSZAUZWUDHHKB-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F5N5O3/c1-11(20(2,3)34)28-17(32)15-8-16(12-4-6-13(7-5-12)21(24,25)26)29-31(18(15)33)14-9-27-30(10-14)19(22)23/h4-11,19,34H,1-3H3,(H,28,32)/t11-/m0/s1.
What are the key properties of 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 485.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 153406700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).