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

C20H20F3N5O3 — CID 142411212

IUPACN-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESCn1cc(-n2nc(-c3ccc(C(F)(F)F)cc3)cc(C(=O)NCC(C)(C)O)c2=O)cn1
InChIInChI=1S/C20H20F3N5O3/c1-19(2,31)11-24-17(29)15-8-16(12-4-6-13(7-5-12)20(21,22)23)26-28(18(15)30)14-9-25-27(3)10-14/h4-10,31H,11H2,1-3H3,(H,24,29)
InChIKeyRHXLHHDSKPEBLO-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.15
Rot. Bonds5

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

N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 142411212) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID142411212
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESCn1cc(-n2nc(-c3ccc(C(F)(F)F)cc3)cc(C(=O)NCC(C)(C)O)c2=O)cn1
InChIInChI=1S/C20H20F3N5O3/c1-19(2,31)11-24-17(29)15-8-16(12-4-6-13(7-5-12)20(21,22)23)26-28(18(15)30)14-9-25-27(3)10-14/h4-10,31H,11H2,1-3H3,(H,24,29)
InChIKeyRHXLHHDSKPEBLO-UHFFFAOYSA-N
XLogP2.15
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 142411212) is N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is Cn1cc(-n2nc(-c3ccc(C(F)(F)F)cc3)cc(C(=O)NCC(C)(C)O)c2=O)cn1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is RHXLHHDSKPEBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-19(2,31)11-24-17(29)15-8-16(12-4-6-13(7-5-12)20(21,22)23)26-28(18(15)30)14-9-25-27(3)10-14/h4-10,31H,11H2,1-3H3,(H,24,29).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 142411212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).