5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide

C19H21N5O3S — CID 146546215

IUPAC5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)cnn1
InChIInChI=1S/C19H21N5O3S/c1-10(11-3-4-11)24-9-14-5-12(13-6-15(18(20)21)23-22-8-13)7-16(28(2,26)27)17(14)19(24)25/h5-8,10-11H,3-4,9H2,1-2H3,(H3,20,21)
InChIKeyCVWIHYJMPBQAFM-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.59
Rot. Bonds5

About 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide

5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide (PubChem CID 146546215) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide
PubChem CID146546215
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)cnn1
InChIInChI=1S/C19H21N5O3S/c1-10(11-3-4-11)24-9-14-5-12(13-6-15(18(20)21)23-22-8-13)7-16(28(2,26)27)17(14)19(24)25/h5-8,10-11H,3-4,9H2,1-2H3,(H3,20,21)
InChIKeyCVWIHYJMPBQAFM-UHFFFAOYSA-N
XLogP1.59
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546310
2-(1-cyclopropylethyl)-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546315
2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 175796749
5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide
CID 146546214
5-(6-chloropyridazin-4-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
CID 146546251
5-(6-chloropyridazin-4-yl)-2-(1-cyclopropylethyl)-7-methylsulfonyl-3H-isoindol-1-one
CID 146546252
2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one
CID 146546257
5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile
CID 146546275
5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile
CID 146546277
2-(1-cyclopropylethyl)-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one
CID 146546316

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide?
The IUPAC name of 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide (CID 146546215) is 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide.
What is the SMILES notation for 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide?
The canonical SMILES for 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide is [H]/N=C(\N)c1cc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)cnn1.
What is the InChIKey of 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide?
The InChIKey is CVWIHYJMPBQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-10(11-3-4-11)24-9-14-5-12(13-6-15(18(20)21)23-22-8-13)7-16(28(2,26)27)17(14)19(24)25/h5-8,10-11H,3-4,9H2,1-2H3,(H3,20,21).
What are the key properties of 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide?
5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide has a molecular weight of 399.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide is sourced from PubChem (CID 146546215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).