N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide

C16H13N5O3S — CID 168831574

IUPACN-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-c2c[nH]n(-c3ccc(NS(C)(=O)=O)cn3)c2=O)cc1
InChIInChI=1S/C16H13N5O3S/c1-17-12-5-3-11(4-6-12)14-10-19-21(16(14)22)15-8-7-13(9-18-15)20-25(2,23)24/h3-10,19-20H,2H3
InChIKeyIEBKWMJOGOUMEF-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.15
Rot. Bonds4

About N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide

N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 168831574) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide
PubChem CID168831574
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC NameN-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-c2c[nH]n(-c3ccc(NS(C)(=O)=O)cn3)c2=O)cc1
InChIInChI=1S/C16H13N5O3S/c1-17-12-5-3-11(4-6-12)14-10-19-21(16(14)22)15-8-7-13(9-18-15)20-25(2,23)24/h3-10,19-20H,2H3
InChIKeyIEBKWMJOGOUMEF-UHFFFAOYSA-N
XLogP2.15
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.15
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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Related Compounds

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
6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-N-methylsulfonylpyridine-3-carboxamide
CID 156860293
6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
CID 168752717
6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846347
2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
CID 168752739
2-(5-bromo-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 59186977
N-(6-amino-3-pyridinyl)methanesulfonamide;hydrochloride
CID 155970466
4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860318
N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide
CID 113015667
4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride
CID 68716849
N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]methanesulfonamide
CID 110735545

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide (CID 168831574) is N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide is [C-]#[N+]c1ccc(-c2c[nH]n(-c3ccc(NS(C)(=O)=O)cn3)c2=O)cc1.
What is the InChIKey of N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is IEBKWMJOGOUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-17-12-5-3-11(4-6-12)14-10-19-21(16(14)22)15-8-7-13(9-18-15)20-25(2,23)24/h3-10,19-20H,2H3.
What are the key properties of N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide?
N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 355.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 168831574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).