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

C19H17F4N5O3 — CID 135303743

IUPACN-(3-fluoro-2-hydroxypropyl)-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(O)CF)c2=O)cn1
InChIInChI=1S/C19H17F4N5O3/c1-27-10-13(8-25-27)28-18(31)15(17(30)24-9-14(29)7-20)6-16(26-28)11-2-4-12(5-3-11)19(21,22)23/h2-6,8,10,14,29H,7,9H2,1H3,(H,24,30)
InChIKeyCSPIIPCSKCZUTR-UHFFFAOYSA-N
MW439.37 g/mol
LogP1.71
Rot. Bonds6

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

N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 135303743) has the molecular formula C19H17F4N5O3 and a molecular weight of 439.37 g/mol. Its IUPAC name is N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID135303743
Molecular FormulaC19H17F4N5O3
Molecular Weight439.37 g/mol
Exact Mass439.13
IUPAC NameN-(3-fluoro-2-hydroxypropyl)-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(O)CF)c2=O)cn1
InChIInChI=1S/C19H17F4N5O3/c1-27-10-13(8-25-27)28-18(31)15(17(30)24-9-14(29)7-20)6-16(26-28)11-2-4-12(5-3-11)19(21,22)23/h2-6,8,10,14,29H,7,9H2,1H3,(H,24,30)
InChIKeyCSPIIPCSKCZUTR-UHFFFAOYSA-N
XLogP1.71
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 135303743) is N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-(3-fluoro-2-hydroxypropyl)-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(O)CF)c2=O)cn1.
What is the InChIKey of N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is CSPIIPCSKCZUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O3/c1-27-10-13(8-25-27)28-18(31)15(17(30)24-9-14(29)7-20)6-16(26-28)11-2-4-12(5-3-11)19(21,22)23/h2-6,8,10,14,29H,7,9H2,1H3,(H,24,30).
What are the key properties of N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 439.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-hydroxypropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 135303743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).