5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine

C18H18N6O3S — CID 168752694

IUPAC5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(NS(=O)(=O)N(C)C)cn3)c2=O)cc1
InChIInChI=1S/C18H18N6O3S/c1-12-17(13-5-7-14(19-2)8-6-13)18(25)24(21-12)16-10-9-15(11-20-16)22-28(26,27)23(3)4/h5-11,21-22H,1,3-4H3
InChIKeyBTMGIFLTFDNJPT-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.31
Rot. Bonds5

About 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine

5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine (PubChem CID 168752694) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine.

Molecular Properties

Compound Name5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine
PubChem CID168752694
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(NS(=O)(=O)N(C)C)cn3)c2=O)cc1
InChIInChI=1S/C18H18N6O3S/c1-12-17(13-5-7-14(19-2)8-6-13)18(25)24(21-12)16-10-9-15(11-20-16)22-28(26,27)23(3)4/h5-11,21-22H,1,3-4H3
InChIKeyBTMGIFLTFDNJPT-UHFFFAOYSA-N
XLogP2.31
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
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 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine?
The IUPAC name of 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine (CID 168752694) is 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine.
What is the SMILES notation for 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine?
The canonical SMILES for 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine is [C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(NS(=O)(=O)N(C)C)cn3)c2=O)cc1.
What is the InChIKey of 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine?
The InChIKey is BTMGIFLTFDNJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-12-17(13-5-7-14(19-2)8-6-13)18(25)24(21-12)16-10-9-15(11-20-16)22-28(26,27)23(3)4/h5-11,21-22H,1,3-4H3.
What are the key properties of 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine?
5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine has a molecular weight of 398.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine is sourced from PubChem (CID 168752694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).