6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide

C16H13N5O3S — CID 168752717

IUPAC6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(S(N)(=O)=O)cn3)c2=O)cc1
InChIInChI=1S/C16H13N5O3S/c1-10-15(11-3-5-12(18-2)6-4-11)16(22)21(20-10)14-8-7-13(9-19-14)25(17,23)24/h3-9,20H,1H3,(H2,17,23,24)
InChIKeyBQNOHPLJUWHUSL-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.73
Rot. Bonds3

About 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide

6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide (PubChem CID 168752717) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
PubChem CID168752717
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(S(N)(=O)=O)cn3)c2=O)cc1
InChIInChI=1S/C16H13N5O3S/c1-10-15(11-3-5-12(18-2)6-4-11)16(22)21(20-10)14-8-7-13(9-19-14)25(17,23)24/h3-9,20H,1H3,(H2,17,23,24)
InChIKeyBQNOHPLJUWHUSL-UHFFFAOYSA-N
XLogP1.73
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.73
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 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide (CID 168752717) is 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide is [C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(S(N)(=O)=O)cn3)c2=O)cc1.
What is the InChIKey of 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide?
The InChIKey is BQNOHPLJUWHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-10-15(11-3-5-12(18-2)6-4-11)16(22)21(20-10)14-8-7-13(9-19-14)25(17,23)24/h3-9,20H,1H3,(H2,17,23,24).
What are the key properties of 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide?
6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide has a molecular weight of 355.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 168752717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).