2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C23H22F3N5O3 — CID 146546245

IUPAC2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(-c3ccc4c(c3)CN(C(C)C3CC3)C4=O)cnn2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.C2HF3O2/c1-12-7-19(25-23-12)20-9-16(10-22-24-20)15-5-6-18-17(8-15)11-26(21(18)27)13(2)14-3-4-14;3-2(4,5)1(6)7/h5-10,13-14H,3-4,11H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyGDEIRUGYGJLQIH-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.23
Rot. Bonds4

About 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146546245) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID146546245
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(-c3ccc4c(c3)CN(C(C)C3CC3)C4=O)cnn2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.C2HF3O2/c1-12-7-19(25-23-12)20-9-16(10-22-24-20)15-5-6-18-17(8-15)11-26(21(18)27)13(2)14-3-4-14;3-2(4,5)1(6)7/h5-10,13-14H,3-4,11H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyGDEIRUGYGJLQIH-UHFFFAOYSA-N
XLogP4.23
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995074
1-((R)-4-Benzoyl-2-methyl-piperazin-1-yl)-2-[2-methyl-4-(1H-pyrazol-3-yl)-phenyl]-ethane-1,2-dione
CID 24994766
[2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methanone
CID 90409399
3-[3-oxo-6-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519809
3-[3-oxo-6-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137520504
2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360642
N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 139431529
US11396502, Example 9
CID 146546311
(3aR*,7aS*)-5-methyl-2-[4-(1H-pyrazol-3-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56865081
(3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]-3-pyrrolidinamine
CID 70773107
2-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 172468624
WO2025045746, Example 41
CID 176235803

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 146546245) is 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is Cc1cc(-c2cc(-c3ccc4c(c3)CN(C(C)C3CC3)C4=O)cnn2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GDEIRUGYGJLQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C2HF3O2/c1-12-7-19(25-23-12)20-9-16(10-22-24-20)15-5-6-18-17(8-15)11-26(21(18)27)13(2)14-3-4-14;3-2(4,5)1(6)7/h5-10,13-14H,3-4,11H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146546245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).