N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C19H18F3N5O3 — CID 135304788

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESC[C@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnn(C)c2)c1=O
InChIInChI=1S/C19H18F3N5O3/c1-11(10-28)24-17(29)15-7-16(12-3-5-13(6-4-12)19(20,21)22)25-27(18(15)30)14-8-23-26(2)9-14/h3-9,11,28H,10H2,1-2H3,(H,24,29)/t11-/m1/s1
InChIKeyMYDBETNDPXDUQC-LLVKDONJSA-N
MW421.38 g/mol
LogP1.76
Rot. Bonds5

About N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 135304788) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID135304788
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESC[C@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnn(C)c2)c1=O
InChIInChI=1S/C19H18F3N5O3/c1-11(10-28)24-17(29)15-7-16(12-3-5-13(6-4-12)19(20,21)22)25-27(18(15)30)14-8-23-26(2)9-14/h3-9,11,28H,10H2,1-2H3,(H,24,29)/t11-/m1/s1
InChIKeyMYDBETNDPXDUQC-LLVKDONJSA-N
XLogP1.76
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155337552
N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303743
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411212
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142411203
6-(4-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135304175
6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135303744
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
N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxamide
CID 167517966
N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 155090769
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 135304788) is N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is C[C@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnn(C)c2)c1=O.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is MYDBETNDPXDUQC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-11(10-28)24-17(29)15-7-16(12-3-5-13(6-4-12)19(20,21)22)25-27(18(15)30)14-8-23-26(2)9-14/h3-9,11,28H,10H2,1-2H3,(H,24,29)/t11-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 135304788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).