S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine

C24H24N4S — CID 166490589

IUPACS-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine
SMILESCc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(SN)c(C)c3C)cc2)ccn1
InChIInChI=1S/C24H24N4S/c1-14-13-20(11-12-26-14)24-23(17(4)27-28-24)19-7-5-18(6-8-19)21-9-10-22(29-25)16(3)15(21)2/h5-13H,25H2,1-4H3,(H,27,28)
InChIKeyBGFNHYRPAOYHKF-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.01
Rot. Bonds4

About S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine

S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine (PubChem CID 166490589) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine
PubChem CID166490589
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC NameS-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine
SMILESCc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(SN)c(C)c3C)cc2)ccn1
InChIInChI=1S/C24H24N4S/c1-14-13-20(11-12-26-14)24-23(17(4)27-28-24)19-7-5-18(6-8-19)21-9-10-22(29-25)16(3)15(21)2/h5-13H,25H2,1-4H3,(H,27,28)
InChIKeyBGFNHYRPAOYHKF-UHFFFAOYSA-N
XLogP6.01
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
CID 163483905
4-[3-(3,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]pyridine
CID 22037187
4-[3-(3-methoxy-4-methylphenyl)-5-methyl-1H-pyrazol-4-yl]pyridine
CID 22037265
3-(5-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenol
CID 22953773
4-[3-(3-ethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]pyridine
CID 22037470
3-[5-methyl-3-(3-methylphenyl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 57112868
5-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 166490637
2-(2-methyl-4-pyridinyl)-3-methylsulfonylpyridine
CID 141276188
4-(2,6-dimethylphenyl)-2-methylpyridine
CID 126725908
3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2-propan-2-ylphenyl]benzenesulfonamide
CID 166490576
4-[5-methyl-3-(3-nitrophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037254
ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate
CID 135064894

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine (CID 166490589) is S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine is Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(SN)c(C)c3C)cc2)ccn1.
What is the InChIKey of S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine?
The InChIKey is BGFNHYRPAOYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-14-13-20(11-12-26-14)24-23(17(4)27-28-24)19-7-5-18(6-8-19)21-9-10-22(29-25)16(3)15(21)2/h5-13H,25H2,1-4H3,(H,27,28).
What are the key properties of S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine?
S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine has a molecular weight of 400.55 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dimethyl-4-[4-[5-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 166490589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).