2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one

C19H17N5O2S — CID 168752739

IUPAC2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
SMILES[H]N=S(=O)(c1ccc(-n2[nH]c(C)c(-c3ccc([N+]#[C-])cc3)c2=O)nc1)C1CC1
InChIInChI=1S/C19H17N5O2S/c1-12-18(13-3-5-14(21-2)6-4-13)19(25)24(23-12)17-10-9-16(11-22-17)27(20,26)15-7-8-15/h3-6,9-11,15,20,23H,7-8H2,1H3
InChIKeyZSMFWFJGLCKULA-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.65
Rot. Bonds4

About 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one

2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 168752739) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID168752739
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
SMILES[H]N=S(=O)(c1ccc(-n2[nH]c(C)c(-c3ccc([N+]#[C-])cc3)c2=O)nc1)C1CC1
InChIInChI=1S/C19H17N5O2S/c1-12-18(13-3-5-14(21-2)6-4-13)19(25)24(23-12)17-10-9-16(11-22-17)27(20,26)15-7-8-15/h3-6,9-11,15,20,23H,7-8H2,1H3
InChIKeyZSMFWFJGLCKULA-UHFFFAOYSA-N
XLogP3.65
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(S-cyclopropyl-N-methylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
CID 168752750
6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
CID 168752717
4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one
CID 168752755
5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine
CID 168752694
4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 156860208
6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-2-methylpyridine-3-carboxylic acid
CID 168846359
4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860155
4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 174065227
5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one
CID 156860068
[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]hydrazine
CID 166754683
N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide
CID 168831574
[5-(cyclopentylsulfonimidoyl)-2-pyridinyl]hydrazine
CID 166754651

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one (CID 168752739) is 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one is [H]N=S(=O)(c1ccc(-n2[nH]c(C)c(-c3ccc([N+]#[C-])cc3)c2=O)nc1)C1CC1.
What is the InChIKey of 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is ZSMFWFJGLCKULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-12-18(13-3-5-14(21-2)6-4-13)19(25)24(23-12)17-10-9-16(11-22-17)27(20,26)15-7-8-15/h3-6,9-11,15,20,23H,7-8H2,1H3.
What are the key properties of 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one?
2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 379.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 168752739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).