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

C19H18N4O3S — CID 146546275

IUPAC5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnnc(C#N)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C19H18N4O3S/c1-11(12-3-4-12)23-10-15-5-13(14-6-16(8-20)22-21-9-14)7-17(27(2,25)26)18(15)19(23)24/h5-7,9,11-12H,3-4,10H2,1-2H3/t11-/m0/s1
InChIKeyTVEUDAKDQARICM-NSHDSACASA-N
MW382.45 g/mol
LogP2.17
Rot. Bonds4

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

5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile (PubChem CID 146546275) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile
PubChem CID146546275
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnnc(C#N)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C19H18N4O3S/c1-11(12-3-4-12)23-10-15-5-13(14-6-16(8-20)22-21-9-14)7-17(27(2,25)26)18(15)19(23)24/h5-7,9,11-12H,3-4,10H2,1-2H3/t11-/m0/s1
InChIKeyTVEUDAKDQARICM-NSHDSACASA-N
XLogP2.17
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile?
The IUPAC name of 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile (CID 146546275) is 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile is C[C@@H](C1CC1)N1Cc2cc(-c3cnnc(C#N)c3)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile?
The InChIKey is TVEUDAKDQARICM-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11(12-3-4-12)23-10-15-5-13(14-6-16(8-20)22-21-9-14)7-17(27(2,25)26)18(15)19(23)24/h5-7,9,11-12H,3-4,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile?
5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 146546275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).