N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C21H24N6OS — CID 23906713

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1c(NC(=S)N2CCN(c3ccccn3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H24N6OS/c1-16-19(20(28)27(24(16)2)17-8-4-3-5-9-17)23-21(29)26-14-12-25(13-15-26)18-10-6-7-11-22-18/h3-11H,12-15H2,1-2H3,(H,23,29)
InChIKeyYFYOCHIEQBISFA-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.40
Rot. Bonds3

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 23906713) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID23906713
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1c(NC(=S)N2CCN(c3ccccn3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H24N6OS/c1-16-19(20(28)27(24(16)2)17-8-4-3-5-9-17)23-21(29)26-14-12-25(13-15-26)18-10-6-7-11-22-18/h3-11H,12-15H2,1-2H3,(H,23,29)
InChIKeyYFYOCHIEQBISFA-UHFFFAOYSA-N
XLogP2.40
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 45479078
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-piperidin-1-ylpyridazine-3-carboxamide
CID 121027957
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
CID 23876878
1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
CID 5470417
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8655486
cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1008555
1,5-dimethyl-2-phenyl-4-[[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]amino]pyrazol-3-one
CID 1349138

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 23906713) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide is Cc1c(NC(=S)N2CCN(c3ccccn3)CC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is YFYOCHIEQBISFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-16-19(20(28)27(24(16)2)17-8-4-3-5-9-17)23-21(29)26-14-12-25(13-15-26)18-10-6-7-11-22-18/h3-11H,12-15H2,1-2H3,(H,23,29).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 408.53 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 23906713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).