1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea

C17H17N5OS — CID 3057096

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea
SMILESCc1c(NC(=S)Nc2ccccn2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H17N5OS/c1-12-15(20-17(24)19-14-10-6-7-11-18-14)16(23)22(21(12)2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,18,19,20,24)
InChIKeyHXGUGCZMEZMQDD-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.69
Rot. Bonds3

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea (PubChem CID 3057096) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea
PubChem CID3057096
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea
SMILESCc1c(NC(=S)Nc2ccccn2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H17N5OS/c1-12-15(20-17(24)19-14-10-6-7-11-18-14)16(23)22(21(12)2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,18,19,20,24)
InChIKeyHXGUGCZMEZMQDD-UHFFFAOYSA-N
XLogP2.69
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-Difluorophenyl)-4-(2-pyridinyl)-1-piperazineacetamide
CID 3547487
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4595252
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4780744
N-[4-(diethylamino)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5056435
DMT1 blocker 1
CID 25098135
N-(3,4-difluorophenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide
CID 727072
N-(3-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 759035
N-Phenyl-N'-pyridin-2-yl-oxalamide
CID 3147333
N-(3-oxo-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl)acetamide
CID 42626158
N-(2-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 759034
3-methyl-4-{(E)-[(5-methylpyridin-2-yl)imino]methyl}-1-phenyl-1H-pyrazol-5-ol
CID 759053
N-(2,5-difluorophenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide
CID 4818559

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea (CID 3057096) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea is Cc1c(NC(=S)Nc2ccccn2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea?
The InChIKey is HXGUGCZMEZMQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-15(20-17(24)19-14-10-6-7-11-18-14)16(23)22(21(12)2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,18,19,20,24).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea has a molecular weight of 339.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 3057096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).