2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one

C20H19N5O2S — CID 168752750

IUPAC2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc([S@](=O)(=NC)C4CC4)cn3)c2=O)cc1
InChIInChI=1S/C20H19N5O2S/c1-13-19(14-4-6-15(21-2)7-5-14)20(26)25(24-13)18-11-10-17(12-23-18)28(27,22-3)16-8-9-16/h4-7,10-12,16,24H,8-9H2,1,3H3/t28-/m0/s1
InChIKeyRZEYIQYQHFXDDQ-NDEPHWFRSA-N
MW393.47 g/mol
LogP3.71
Rot. Bonds4

About 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one

2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 168752750) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID168752750
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc([S@](=O)(=NC)C4CC4)cn3)c2=O)cc1
InChIInChI=1S/C20H19N5O2S/c1-13-19(14-4-6-15(21-2)7-5-14)20(26)25(24-13)18-11-10-17(12-23-18)28(27,22-3)16-8-9-16/h4-7,10-12,16,24H,8-9H2,1,3H3/t28-/m0/s1
InChIKeyRZEYIQYQHFXDDQ-NDEPHWFRSA-N
XLogP3.71
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one (CID 168752750) is 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one is [C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc([S@](=O)(=NC)C4CC4)cn3)c2=O)cc1.
What is the InChIKey of 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is RZEYIQYQHFXDDQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-19(14-4-6-15(21-2)7-5-14)20(26)25(24-13)18-11-10-17(12-23-18)28(27,22-3)16-8-9-16/h4-7,10-12,16,24H,8-9H2,1,3H3/t28-/m0/s1.
What are the key properties of 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 393.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 168752750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).