2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one

C21H21N5O3S — CID 146546311

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C21H21N5O3S/c1-12(13-3-4-13)26-11-16-7-14(9-19(30(2,28)29)20(16)21(26)27)15-8-18(25-23-10-15)17-5-6-22-24-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyNEHFHBFFKMQIRM-LBPRGKRZSA-N
MW423.50 g/mol
LogP2.69
Rot. Bonds5

About 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one (PubChem CID 146546311) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one
PubChem CID146546311
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C21H21N5O3S/c1-12(13-3-4-13)26-11-16-7-14(9-19(30(2,28)29)20(16)21(26)27)15-8-18(25-23-10-15)17-5-6-22-24-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyNEHFHBFFKMQIRM-LBPRGKRZSA-N
XLogP2.69
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10273259, Example 611
CID 122679245
US11396502, Example 14
CID 146546227
US11396502, Example 10
CID 146546255
US11161838, Example 7
CID 146546602
US11396502, Example 15
CID 165414702
(3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 118740377
US11396502, Example 11
CID 146546242
2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546241
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
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]-4-methylsulfonyl-3-oxo-6-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
CID 153492497

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one (CID 146546311) is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cnnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one?
The InChIKey is NEHFHBFFKMQIRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-12(13-3-4-13)26-11-16-7-14(9-19(30(2,28)29)20(16)21(26)27)15-8-18(25-23-10-15)17-5-6-22-24-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one has a molecular weight of 423.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).