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

C17H16N6O3S — CID 168752755

IUPAC4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(NS(=O)(=O)NC)cn3)c2=O)cc1
InChIInChI=1S/C17H16N6O3S/c1-11-16(12-4-6-13(18-2)7-5-12)17(24)23(21-11)15-9-8-14(10-20-15)22-27(25,26)19-3/h4-10,19,21-22H,1,3H3
InChIKeyXBDCRXNQZSNBDT-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.96
Rot. Bonds5

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

4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 168752755) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID168752755
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(NS(=O)(=O)NC)cn3)c2=O)cc1
InChIInChI=1S/C17H16N6O3S/c1-11-16(12-4-6-13(18-2)7-5-12)17(24)23(21-11)15-9-8-14(10-20-15)22-27(25,26)19-3/h4-10,19,21-22H,1,3H3
InChIKeyXBDCRXNQZSNBDT-UHFFFAOYSA-N
XLogP1.96
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine
CID 168752694
6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
CID 168752717
methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate
CID 168846311
2-[5-(cyclopropylsulfonimidoyl)-2-pyridinyl]-4-(4-isocyanophenyl)-5-methyl-1H-pyrazol-3-one
CID 168752739
N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide
CID 168831574
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]-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
2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole
CID 140787690
2-[5-(methylsulfamoylamino)-2-pyridinyl]acetic acid
CID 107339875
N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide
CID 156676151

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one (CID 168752755) is 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one is [C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(NS(=O)(=O)NC)cn3)c2=O)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is XBDCRXNQZSNBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11-16(12-4-6-13(18-2)7-5-12)17(24)23(21-11)15-9-8-14(10-20-15)22-27(25,26)19-3/h4-10,19,21-22H,1,3H3.
What are the key properties of 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one?
4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 384.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 168752755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).