6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

C21H24FN5O3 — CID 135303744

IUPAC6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(CF)cc2)nn(-c2cnn(C)c2)c1=O)C(C)(C)O
InChIInChI=1S/C21H24FN5O3/c1-13(21(2,3)30)24-19(28)17-9-18(15-7-5-14(10-22)6-8-15)25-27(20(17)29)16-11-23-26(4)12-16/h5-9,11-13,30H,10H2,1-4H3,(H,24,28)/t13-/m0/s1
InChIKeyOBSGXXPPIKWQNX-ZDUSSCGKSA-N
MW413.45 g/mol
LogP1.99
Rot. Bonds6

About 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 135303744) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID135303744
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(CF)cc2)nn(-c2cnn(C)c2)c1=O)C(C)(C)O
InChIInChI=1S/C21H24FN5O3/c1-13(21(2,3)30)24-19(28)17-9-18(15-7-5-14(10-22)6-8-15)25-27(20(17)29)16-11-23-26(4)12-16/h5-9,11-13,30H,10H2,1-4H3,(H,24,28)/t13-/m0/s1
InChIKeyOBSGXXPPIKWQNX-ZDUSSCGKSA-N
XLogP1.99
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142411203
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
6-(4-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135304175
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142410936
6-[6-(4-fluorophenyl)-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167518069
6-(4-tert-butylphenyl)-N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide;6-(4-ethylphenyl)-N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517932
6-[4-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155337552
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411212
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-oxopyridazine-4-carboxamide
CID 175278146
N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517948
N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303743

Frequently Asked Questions

What is the IUPAC name of 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 135303744) is 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is C[C@H](NC(=O)c1cc(-c2ccc(CF)cc2)nn(-c2cnn(C)c2)c1=O)C(C)(C)O.
What is the InChIKey of 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is OBSGXXPPIKWQNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-13(21(2,3)30)24-19(28)17-9-18(15-7-5-14(10-22)6-8-15)25-27(20(17)29)16-11-23-26(4)12-16/h5-9,11-13,30H,10H2,1-4H3,(H,24,28)/t13-/m0/s1.
What are the key properties of 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 135303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).