1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

C19H25N5O2S — CID 2415655

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCc1c(NC(=S)NCCCN2CCCC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H25N5O2S/c1-14-17(18(26)24(22(14)2)15-8-4-3-5-9-15)21-19(27)20-11-7-13-23-12-6-10-16(23)25/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,20,21,27)
InChIKeyHQNNJRHIDWPYIX-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.78
Rot. Bonds6

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2415655) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2415655
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCc1c(NC(=S)NCCCN2CCCC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H25N5O2S/c1-14-17(18(26)24(22(14)2)15-8-4-3-5-9-15)21-19(27)20-11-7-13-23-12-6-10-16(23)25/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,20,21,27)
InChIKeyHQNNJRHIDWPYIX-UHFFFAOYSA-N
XLogP1.78
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 32684872
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8658879
1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8727937
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8655486
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2415655) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is Cc1c(NC(=S)NCCCN2CCCC2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is HQNNJRHIDWPYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-14-17(18(26)24(22(14)2)15-8-4-3-5-9-15)21-19(27)20-11-7-13-23-12-6-10-16(23)25/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,20,21,27).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 387.51 g/mol, XLogP of 1.78, 6 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-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2415655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).